Molecule

ID:30966

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c1-2-3-5-4-6(7(9)10)11-8-5/h4H,2-3H2,1H3,(H,9,10)
InChIKey
JHEZCMNYXDKGTQ-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(on1)C(=O)O
Isomeric Smiles
c1(onc(c1)CCC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9342105
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3307012
LogD (pH = 7.4)
-2.290096
Log P
1.19185
Molar Refractivity
38.4531
Polarizability
14.208982
Polar Surface Area
63.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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