ZINC01744299,,, Properties Computed from Structure:Molecular Weight2

[Synonyms]
ZINC01744299


Properties Computed from Structure:Molecular Weight258.29574 [g/mol]Molecular FormulaC14H16N3O2-H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count6Tautomer Count3Exact Mass258.124252MonoIsotopic Mass258.124252Topological Polar Surface Area77.9Heavy Atom Count19Formal Charge-1Complexity280Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 6-(quinazolin-4-ylamino)hexanoate
Canonical SMILES: C1=CC=C2C(=C1)C(=NC=N2)NCCCCCC(=O)[O-]
InChI: InChI=1/C14H17N3O2/c18-13(19)8-2-1-5-9-15-14-11-6-3-4-7-12(11)16-10-17-
14/h3-4,6-7,10H,1-2,5,8-9H2,(H,18,19)(H,15,16,
17)/p-1/fC14H16N3O2/h15H/q-1


Compound Info:CID: 1553519  Create Date: 2005-07-11Parent CID: 1553520

Similar Compounds: 152 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 32251807 - External ID: 1268958
   ZINC ( 1 )
SID: 1923892 - External ID: ZINC01744299

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID: 6073337 - External ID: 6848256
   ZINC ( 1 )
SID: 1923892 - External ID: ZINC01744299

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1553519Molecular Weight258.29574 [g/mol]Molecular FormulaC14H16N3O2-H-Bond Donor1H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]

[ Properties Computed from Structure]

Molecular Weight	258.29574 [g/mol]
Molecular Formula	C14H16N3O2-
H-Bond Donor	1
H-Bond Acceptor	5
Rotatable Bond Count	6
Tautomer Count	3
Exact Mass	258.124252
MonoIsotopic Mass	258.124252
Topological Polar Surface Area	77.9
Heavy Atom Count	19
Formal Charge	-1
Complexity	280
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: 6-(quinazolin-4-ylamino)hexanoate
Canonical SMILES: C1=CC=C2C(=C1)C(=NC=N2)NCCCCCC(=O)[O-]
InChI: InChI=1/C14H17N3O2/c18-13(19)8-2-1-5-9-15-14-11-6-3-4-7-12(11)16-10-17-
14/h3-4,6-7,10H,1-2,5,8-9H2,(H,18,19)(H,15,16,
17)/p-1/fC14H16N3O2/h15H/q-1