Molecule
ID:28641
General Information
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H9NO2/c8-5-7(6(9)10)3-1-2-4-7/h1-4H2,(H,9,10)
InChIKey
QNDGUJXCOJMPNP-UHFFFAOYSA-N
Canonic Smiles
N#CC1(CCCC1)C(=O)O
Isomeric Smiles
C1CCC(C1)(C(=O)O)C#N
Calculated Properties
JChem
Acid pKa
2.773984
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4121664
LogD (pH = 7.4)
-2.2447836
Log P
1.2512436
Molar Refractivity
34.4424
Polarizability
13.3136015
Polar Surface Area
61.09
Rotatable Bonds
1
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
No Data Available
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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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