Molecule

ID:71841

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c1-2-3-6-5(7(9)10)4-8-11-6/h4H,2-3H2,1H3,(H,9,10)
InChIKey
HQXNNBLBFXZUBM-UHFFFAOYSA-N
Canonic Smiles
CCCc1oncc1C(=O)O
Isomeric Smiles
o1c(c(cn1)C(=O)O)CCC
Calculated Properties
JChem
Acid pKa
3.9725718
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.37386423
LogD (pH = 7.4)
-2.0125973
Log P
1.1620265
Molar Refractivity
39.0309
Polarizability
14.207506
Polar Surface Area
63.33
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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