Molecule

ID:47993

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉Cl₂N₃O
Molecular Mass
256.17266
Exact Mass
255.0905176
Charge
0
InChI
InChI=1S/C9H17N3O.2ClH/c13-9-7-12(5-4-11-9)8-2-1-3-10-6-8;;/h8,10H,1-7H2,(H,11,13);2*1H
InChIKey
PXPPMBOWFYQBAG-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)C1CCCNC1.Cl.Cl
Isomeric Smiles
N1(CC(=O)NCC1)C1CNCCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.598606
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.2133093
LogD (pH = 7.4)
-3.1497016
Log P
-0.98547757
Molar Refractivity
50.7582
Polarizability
20.113432
Polar Surface Area
44.37
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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