Molecule

ID:68683

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)
InChIKey
NFPYJDZQOKCYIE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)O)N
Isomeric Smiles
C(=O)(c1cc(c(cc1)N)O)O
Calculated Properties
JChem
Acid pKa
4.5748086
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.5309937
LogD (pH = 7.4)
-2.2964056
Log P
0.318329
Molar Refractivity
39.9955
Polarizability
14.462745
Polar Surface Area
83.55
Rotatable Bonds
1
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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