Molecule

ID:18349

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₂O
Molecular Mass
128.17228
Exact Mass
128.09496301
Charge
0
InChI
InChI=1S/C6H12N2O/c1-2-5-6(9)8-4-3-7-5/h5,7H,2-4H2,1H3,(H,8,9)
InChIKey
BAOOEQIOVFBREJ-UHFFFAOYSA-N
Canonic Smiles
CCC1NCCNC1=O
Isomeric Smiles
C1(=O)NCCNC1CC
Calculated Properties
JChem
Acid pKa
14.5928135
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.1718576
LogD (pH = 7.4)
-0.6330891
Log P
-0.37840003
Molar Refractivity
34.5458
Polarizability
13.794192
Polar Surface Area
41.13
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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