Molecule

ID:4151

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-
InChIKey
YWIQQKOKNPPGDO-VURMDHGXSA-N
Canonic Smiles
N/C(=C\c1ccccc1)/C(=O)O
Isomeric Smiles
N/C(=C\c1ccccc1)/C(=O)O
Calculated Properties
JChem
Acid pKa
2.828385
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2646232
LogD (pH = 7.4)
-1.4180104
Log P
-1.2646363
Molar Refractivity
46.6848
Polarizability
17.327896
Polar Surface Area
63.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.48
LOG S
-2.51
Solubility (Water)
5.00e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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