Molecule
ID:2938
General Information
Molecular Formula
C₆H₁₃NO
Molecular Mass
115.17352
Exact Mass
115.09971404
Charge
0
InChI
InChI=1S/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/t6-/m1/s1
InChIKey
TZJGKUCHNFFHGN-ZCFIWIBFSA-N
Canonic Smiles
CCCC[C@H](C=O)N
Isomeric Smiles
CCCC[C@@H](N)C=O
Calculated Properties
JChem
Acid pKa
17.461733
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7818674
LogD (pH = 7.4)
-0.09301314
Log P
0.67433214
Molar Refractivity
33.2979
Polarizability
13.379135
Polar Surface Area
43.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.9
LOG S
-0.42
Solubility (Water)
4.36e+01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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