Molecule

ID:3975

General Information
Structure
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Molecular Formula
C₅H₁₃NO
Molecular Mass
103.16282
Exact Mass
103.09971404
Charge
0
InChI
InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1
InChIKey
NWYYWIJOWOLJNR-RXMQYKEDSA-N
Canonic Smiles
OC[C@H](C(C)C)N
Isomeric Smiles
CC(C)[C@H](N)CO
Calculated Properties
JChem
Acid pKa
15.1198635
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.0263493
LogD (pH = 7.4)
-2.4011502
Log P
-0.011490631
Molar Refractivity
29.6255
Polarizability
12.084012
Polar Surface Area
46.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.3
LOG S
0.44
Solubility (Water)
2.86e+02 g/l
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
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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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