Molecule

ID:88871

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c1-2-11-7(10)5-6(9)3-4-8/h2-3,5H2,1H3
InChIKey
DJOJFYVMGCYKJV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)CC#N
Isomeric Smiles
O(CC)C(=O)CC(=O)CC#N
Calculated Properties
JChem
Acid pKa
6.669422
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.6562916
LogD (pH = 7.4)
-0.118401684
Log P
0.45138758
Molar Refractivity
37.38
Polarizability
14.404384
Polar Surface Area
67.16
Rotatable Bonds
5
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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