Molecule

ID:17774

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H9NO2/c9-7(10)3-6-8-4-1-2-5-8/h1-2,4-5H,3,6H2,(H,9,10)
InChIKey
RZJWSGHNRLPGHP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cccc1
Isomeric Smiles
n1(CCC(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
4.7446938
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.1669407
LogD (pH = 7.4)
-1.6100001
Log P
0.99180204
Molar Refractivity
36.4975
Polarizability
14.09166
Polar Surface Area
42.23
Rotatable Bonds
3
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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