Molecule

ID:77843

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4,9H2,(H,11,12)
InChIKey
AOZKIUFHHMUPGU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(c(c1)N)O
Isomeric Smiles
Nc1c(ccc(c1)CC(=O)O)O
Calculated Properties
JChem
Acid pKa
3.1021862
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.93117166
LogD (pH = 7.4)
-2.499813
Log P
-0.56049037
Molar Refractivity
44.0469
Polarizability
16.312363
Polar Surface Area
83.55
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
No Data Available
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Molecule Details
References
Bioactivity
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