Molecule

ID:90297

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₃
Molecular Mass
141.12468
Exact Mass
141.04259309
Charge
0
InChI
InChI=1S/C6H7NO3/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,7H2,1H3
InChIKey
KLKQGSISBRVCTK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(o1)N
Isomeric Smiles
o1c(ccc1N)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.649805
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.2973345
LogD (pH = 7.4)
0.2973345
Log P
0.2973345
Molar Refractivity
34.4279
Polarizability
12.862657
Polar Surface Area
65.46
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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