Molecule

ID:41599

General Information
Structure
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-11-7(10)5-2-3-6(9)8-4-5/h2-4H,1H3,(H,8,9)
InChIKey
JTVVPKLHKMKWNN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(=O)[nH]c1
Isomeric Smiles
c1(c[nH]c(=O)cc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.744243
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.16885903
LogD (pH = 7.4)
-0.16903096
Log P
-0.16885684
Molar Refractivity
38.8136
Polarizability
14.453401
Polar Surface Area
55.4
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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