Molecule

ID:63052

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₅
Molecular Mass
225.67808
Exact Mass
225.07812309
Charge
0
InChI
InChI=1S/C9H11N5.ClH/c1-14-9-8(11-2-3-12-9)7(13-14)6-4-10-5-6;/h2-3,6,10H,4-5H2,1H3;1H
InChIKey
PWMGLNQTOAOCHP-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c2c1nccn2)C1CNC1.Cl
Isomeric Smiles
n1c(c2c(n1C)nccn2)C1CNC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.7986379
LogD (pH = 7.4)
-2.8380127
Log P
-0.60442305
Molar Refractivity
62.069
Polarizability
20.203571
Polar Surface Area
55.63
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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