Molecule

ID:30985

General Information
Structure
Molecular Formula
C₆H₁₂N₂O
Molecular Mass
128.17228
Exact Mass
128.09496301
Charge
0
InChI
InChI=1S/C6H12N2O/c1-6(2)5(9)7-3-4-8-6/h8H,3-4H2,1-2H3,(H,7,9)
InChIKey
ZBFIRYWCOIYJDA-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCNC1(C)C
Isomeric Smiles
C1(=O)C(NCCN1)(C)C
Calculated Properties
JChem
Acid pKa
14.545004
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.2330732
LogD (pH = 7.4)
-0.70978
Log P
-0.46815652
Molar Refractivity
34.7351
Polarizability
13.794192
Polar Surface Area
41.13
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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