Molecule

ID:51809

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClN₃
Molecular Mass
173.64328
Exact Mass
173.07197508
Charge
0
InChI
InChI=1S/C7H11N3.ClH/c1-5-3-4-6(7(8)9)10(5)2;/h3-4H,1-2H3,(H3,8,9);1H
InChIKey
IHKSICQKAWQZNT-UHFFFAOYSA-N
Canonic Smiles
Cn1c(ccc1C)C(=N)N.Cl
Isomeric Smiles
c1(n(c(cc1)C)C)C(=N)N.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.0986142
LogD (pH = 7.4)
-2.098007
Log P
0.31683692
Molar Refractivity
52.4132
Polarizability
15.251039
Polar Surface Area
54.8
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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