Molecule

ID:69586

General Information
Structure
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)
InChIKey
HYNQTSZBTIOFKH-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)C(=O)O)N
Isomeric Smiles
C(=O)(c1c(N)ccc(c1)O)O
Calculated Properties
JChem
Acid pKa
2.1939406
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.021393815
LogD (pH = 7.4)
-1.6162474
Log P
0.3389813
Molar Refractivity
39.9955
Polarizability
14.462693
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation