Molecule

ID:63014

General Information
Structure
Molecular Formula
C₁₀H₁₇Cl₂N₃
Molecular Mass
250.16808
Exact Mass
249.07995292
Charge
0
InChI
InChI=1S/C10H15N3.2ClH/c1-8-5-7-12-10(13-8)9-4-2-3-6-11-9;;/h5,7,9,11H,2-4,6H2,1H3;2*1H
InChIKey
JPSIIEWQORERNI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccnc(n1)C1CCCCN1.Cl.Cl
Isomeric Smiles
c1(nc(ccn1)C)C1NCCCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.69747734
LogD (pH = 7.4)
0.89942014
Log P
1.2078828
Molar Refractivity
51.9598
Polarizability
20.305899
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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