Molecule

ID:23987

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃Cl₂N₃O
Molecular Mass
238.11432
Exact Mass
237.04356741
Charge
0
InChI
InChI=1S/C8H11N3O.2ClH/c9-3-6-11-8(12)7-1-4-10-5-2-7;;/h1-2,4-5H,3,6,9H2,(H,11,12);2*1H
InChIKey
PXTBBSDHPDZYGD-UHFFFAOYSA-N
Canonic Smiles
NCCNC(=O)c1ccncc1.Cl.Cl
Isomeric Smiles
c1(C(=O)NCCN)ccncc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.157237
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.9119837
LogD (pH = 7.4)
-2.7149189
Log P
-0.96709406
Molar Refractivity
45.826
Polarizability
17.476557
Polar Surface Area
68.01
Rotatable Bonds
3
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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