Molecule

ID:30965

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₃
Molecular Mass
141.12468
Exact Mass
141.04259309
Charge
0
InChI
InChI=1S/C6H7NO3/c1-2-4-3-5(6(8)9)10-7-4/h3H,2H2,1H3,(H,8,9)
InChIKey
WHBIWWYTGXQXSD-UHFFFAOYSA-N
Canonic Smiles
CCc1noc(c1)C(=O)O
Isomeric Smiles
c1(onc(c1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.934366
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7751558
LogD (pH = 7.4)
-2.7346516
Log P
0.74728125
Molar Refractivity
33.8521
Polarizability
12.398556
Polar Surface Area
63.33
Rotatable Bonds
2
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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