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ZINC02095270,,, :Molecular Weight415.52736 [g/mol]Molecular FormulaC

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摘 要:ZINC02095270,,, :Molecular Weight415.52736 [g/mol]Molecular FormulaC26H29N3O2XLogP3.8H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count5Exact Mass415.225977MonoIsotopic Mass415.225977Topological Polar Surface Area56.4Heavy Atom Count31Formal Charge0
[Synonyms]
ZINC02095270


Properties Computed from Structure:Molecular Weight415.52736 [g/mol]Molecular FormulaC26H29N3O2XLogP3.8H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count5Exact Mass415.225977MonoIsotopic Mass415.225977Topological Polar Surface Area56.4Heavy Atom Count31Formal Charge0Complexity674Isotope Atom Count0Defined Atom StereoCenter Count2Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:Canonical SMILES: CC(C)CN1CC(=O)N2C(C1=O)CC3=C(C2CCC4=CC=CC=C4)NC5=CC=CC=C35
Isomeric SMILES: CC(C)CN1CC(=O)N2[C@H](C1=O)CC3=C([C@@H]2CCC4=CC=CC=C4)NC5=CC=CC=C35
InChI: InChI=1/C26H29N3O2/c1-17(2)15-28-16-24(30)29-22(13-12-18-8-4-3-5-9-18)
25-20(14-23(29)26(28)31)19-10-6-7-11-21(19)27-25/h3-11,17,22-23,27H,
12-16H2,1-2H3/t22-,23-/m0/s1


Compound Info:CID: 1751737  Create Date: 2005-07-12
Related Compounds:
Same, Connectivity: 4 Links

Similar Compounds: 2190 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 31765335 - External ID: 1385124
   ZINC ( 1 )
SID: 2149057 - External ID: ZINC02095270

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2149057 - External ID: ZINC02095270

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1751737Molecular Weight415.52736 [g/mol]Molecular FormulaC26H29N3O2XLogP3.8H-Bond Donor1H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC02095270,,,   :Molecular Weight415.52736 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight415.52736 [g/mol]
Molecular FormulaC26H29N3O2
XLogP3.8
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count5
Exact Mass415.225977
MonoIsotopic Mass415.225977
Topological Polar Surface Area56.4
Heavy Atom Count31
Formal Charge0
Complexity674
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]

 
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