Molecule

ID:62870

General Information
Structure
Molecular Formula
C₈H₁₅Cl₂N₃O
Molecular Mass
240.1302
Exact Mass
239.05921748
Charge
0
InChI
InChI=1S/C8H13N3O.2ClH/c1-6-10-11-8(12-6)7-4-2-3-5-9-7;;/h7,9H,2-5H2,1H3;2*1H
InChIKey
HVOKNVMPVXNTOX-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(o1)C1CCCCN1.Cl.Cl
Isomeric Smiles
c1(nnc(o1)C)C1NCCCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9173254
LogD (pH = 7.4)
-0.43772164
Log P
-0.22841203
Molar Refractivity
45.8866
Polarizability
17.225784
Polar Surface Area
50.95
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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