Molecule
ID:17334
General Information
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c1-4(8)5-2-3-6(11-5)7(9)10/h2-4H,8H2,1H3,(H,9,10)
InChIKey
JMOQQZJEIWEKMY-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(o1)C(=O)O)N
Isomeric Smiles
c1(oc(cc1)C(=O)O)C(C)N
Calculated Properties
JChem
Acid pKa
2.9501283
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1103003
LogD (pH = 7.4)
-2.1525588
Log P
-2.110866
Molar Refractivity
38.4748
Polarizability
14.800475
Polar Surface Area
76.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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