Molecule

ID:35454

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₂O
Molecular Mass
170.25202
Exact Mass
170.14191321
Charge
0
InChI
InChI=1S/C9H18N2O/c1-10-7-9(12)11-8-5-3-2-4-6-8/h8,10H,2-7H2,1H3,(H,11,12)
InChIKey
KBBYYWYDZXAMOK-UHFFFAOYSA-N
Canonic Smiles
CNCC(=O)NC1CCCCC1
Isomeric Smiles
C(=O)(NC1CCCCC1)CNC
Calculated Properties
JChem
Acid pKa
15.957859
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.4698722
LogD (pH = 7.4)
-0.9132064
Log P
0.5011088
Molar Refractivity
48.5111
Polarizability
19.311396
Polar Surface Area
41.13
Rotatable Bonds
3
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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