Molecule

ID:43801

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c1-11-7-3-8-5(4-9)2-6(7)10/h2-3,9H,4H2,1H3,(H,8,10)
InChIKey
LEQMEXDHGCSIGW-UHFFFAOYSA-N
Canonic Smiles
COc1c[nH]c(cc1=O)CO
Isomeric Smiles
c1(c(=O)cc([nH]c1)CO)OC
Calculated Properties
JChem
Acid pKa
7.9757714
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.70646304
LogD (pH = 7.4)
-0.8019132
Log P
-0.70508254
Molar Refractivity
41.6978
Polarizability
14.990288
Polar Surface Area
58.56
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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