Molecule

ID:17152

General Information
Structure
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c9-7(10)5-11-6-2-1-3-8-4-6/h1-4H,5H2,(H,9,10)
InChIKey
MBEPWLCDXKKANL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cccnc1
Isomeric Smiles
c1(OCC(=O)O)cccnc1
Calculated Properties
JChem
Acid pKa
2.9835997
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8013268
LogD (pH = 7.4)
-3.2330894
Log P
-1.0842544
Molar Refractivity
36.4489
Polarizability
14.372784
Polar Surface Area
59.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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