Molecule

ID:34688

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
InChIKey
QIAFMBKCNZACKA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)NCC(=O)O
Isomeric Smiles
C(=O)(NCC(=O)O)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.82
LogD (pH = 5.5)
-1.38
Log P
0.53
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.59
Polar Surface Area
66.40
Polarizability
17.57
Molar Refractivity
46.12
LOG S
-1.86
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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