Molecule

ID:65506

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-15-11(14)5-4-9-7-10-3-2-6-16-12(10)13-8-9/h4-5,7-8H,2-3,6H2,1H3/b5-4+
InChIKey
HPKGMTGRIYMHNJ-SNAWJCMRSA-N
Canonic Smiles
COC(=O)/C=C/c1cnc2c(c1)CCCO2
Isomeric Smiles
c1(cnc2c(c1)CCCO2)/C=C/C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2174022
LogD (pH = 7.4)
2.2188659
Log P
2.2188847
Molar Refractivity
60.3594
Polarizability
22.802404
Polar Surface Area
48.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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