Molecule

ID:10646

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)
InChIKey
MRBKRZAPGUCWOS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N)O
Isomeric Smiles
c1c(c(cc(c1)C(=O)O)N)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.81
LogD (pH = 5.5)
-0.08
Log P
0.35
Rotatable Bonds
1
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
5.09
Polar Surface Area
83.55
Polarizability
14.32
Molar Refractivity
40.00
LOG S
-0.92
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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