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ZINC02058348,,, :Molecular Weight333.33916 [g/mol]Molecular FormulaC

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摘 要:ZINC02058348,,, :Molecular Weight333.33916 [g/mol]Molecular FormulaC16H19N3O5XLogP1.7H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count5Tautomer Count2Exact Mass333.132471MonoIsotopic Mass333.132471Topological Polar Surface Area102Heavy Atom Count24
[Synonyms]
ZINC02058348


Properties Computed from Structure:Molecular Weight333.33916 [g/mol]Molecular FormulaC16H19N3O5XLogP1.7H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count5Tautomer Count2Exact Mass333.132471MonoIsotopic Mass333.132471Topological Polar Surface Area102Heavy Atom Count24Formal Charge0Complexity554Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: propyl
(4R)-1,6-dimethyl-4-(2-nitrophenyl)-2-oxo-3,
4-dihydropyrimidine-5-carboxylate
Canonical SMILES: CCCOC(=O)C1=C(N(C(=O)NC1C2=CC=CC=C2[N+](=O)[O-])C)C
Isomeric SMILES: CCCOC(=O)C1=C(N(C(=O)N[C@@H]1C2=CC=CC=C2[N+](=O)[O-])C)C
InChI: InChI=1/C16H19N3O5/c1-4-9-24-15(20)13-10(2)18(3)16(21)17-14(13)11-7-5-6-
8-12(11)19(22)23/h5-8,14H,4,9H2,1-3H3,(H,17,21)/t14-/m1/s1/f/h17H


Compound Info:CID: 1722591  Create Date: 2005-07-12
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 453 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 40895590 - External ID: 1367721
   ZINC ( 1 )
SID: 2115171 - External ID: ZINC02058348

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2115171 - External ID: ZINC02058348

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1722591Molecular Weight333.33916 [g/mol]Molecular FormulaC16H19N3O5XLogP1.7H-Bond Donor1H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
ZINC02058348,,,   :Molecular Weight333.33916 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight333.33916 [g/mol]
Molecular FormulaC16H19N3O5
XLogP1.7
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count2
Exact Mass333.132471
MonoIsotopic Mass333.132471
Topological Polar Surface Area102
Heavy Atom Count24
Formal Charge0
Complexity554
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: propyl
(4R)-1,6-dimethyl-4-(2-nitrophenyl)-2-oxo-3,
4-dihydropyrimidine-5-carboxylate
Canonical SMILES: CCCOC(=O)C1=C(N(C(=O)NC1C2=CC=CC=C2[N+](=O)[O-])C)C
Isomeric SMILES: CCCOC(=O)C1=C(N(C(=O)N[C@@H]1C2=CC=CC=C2[N+](=O)[O-])C)C
InChI: InChI=1/C16H19N3O5/c1-4-9-24-15(20)13-10(2)18(3)16(21)17-14(13)11-7-5-6-
8-12(11)19(22)23/h5-8,14H,4,9H2,1-3H3,(H,17,21)/t14-/m1/s1/f/h17H

 
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