Molecule

ID:85776

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈ClN₃
Molecular Mass
191.70162
Exact Mass
191.11892527
Charge
0
InChI
InChI=1S/C8H18N3.ClH/c1-4-9-8-10-6-5-7-11(8,2)3;/h4-7H2,1-3H3,(H,9,10);1H/q+1;/p-1
InChIKey
JGOOQFBVYPOANM-UHFFFAOYSA-M
Canonic Smiles
CC/N=C\1/NCCC[N+]1(C)C.[Cl-]
Isomeric Smiles
[N+]1(/C(=N\CC)/NCCC1)(C)C.[Cl-]
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-5.841941
LogD (pH = 7.4)
-4.352283
Log P
-3.7244241
Molar Refractivity
58.7431
Polarizability
18.06126
Polar Surface Area
24.39
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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