Molecule

ID:36973

General Information
Structure
Molecular Formula
C₆H₁₃NO
Molecular Mass
115.17352
Exact Mass
115.09971404
Charge
0
InChI
InChI=1S/C6H13NO/c1-6(5-7)3-2-4-8-6/h2-5,7H2,1H3
InChIKey
DLKKHCBCEHVVFW-UHFFFAOYSA-N
Canonic Smiles
NCC1(C)CCCO1
Isomeric Smiles
C1OC(CC1)(C)CN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.9187284
LogD (pH = 7.4)
-2.0176473
Log P
0.07370683
Molar Refractivity
32.8117
Polarizability
13.269628
Polar Surface Area
35.25
Rotatable Bonds
1
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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