Molecule

ID:53603

General Information
Structure
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)
InChIKey
LLLPDUXGHXIXIW-UHFFFAOYSA-N
Canonic Smiles
O=CNc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(NC=O)cccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.88
LogD (pH = 5.5)
-0.46
Log P
1.47
Rotatable Bonds
2
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.57
Polar Surface Area
66.40
Polarizability
15.46
Molar Refractivity
43.69
LOG S
-1.38
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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