Molecule

ID:48345

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃
Molecular Mass
197.66468
Exact Mass
197.07197508
Charge
0
InChI
InChI=1S/C9H12ClN3/c10-8-6-9(12-7-11-8)13-4-2-1-3-5-13/h6-7H,1-5H2
InChIKey
MJONHQHUVJXBRU-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)N1CCCCC1
Isomeric Smiles
c1(cc(ncn1)Cl)N1CCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4258676
LogD (pH = 7.4)
2.4268126
Log P
2.4268248
Molar Refractivity
55.4725
Polarizability
20.106693
Polar Surface Area
29.02
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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