Molecule

ID:63013

General Information
Structure
Molecular Formula
C₁₀H₁₇Cl₂N₃
Molecular Mass
250.16808
Exact Mass
249.07995292
Charge
0
InChI
InChI=1S/C10H15N3.2ClH/c1-8-4-6-12-10(13-8)9-3-2-5-11-7-9;;/h4,6,9,11H,2-3,5,7H2,1H3;2*1H
InChIKey
KWAOIMDQOHMMQP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccnc(n1)C1CCCNC1.Cl.Cl
Isomeric Smiles
c1(nc(ccn1)C)C1CNCCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.3597121
LogD (pH = 7.4)
-1.1602894
Log P
0.9176198
Molar Refractivity
52.2158
Polarizability
20.229786
Polar Surface Area
37.81
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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