Molecule

ID:64871

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃
Molecular Mass
185.65398
Exact Mass
185.07197508
Charge
0
InChI
InChI=1S/C8H11N3.ClH/c1-6-7-4-9-3-2-8(7)11-5-10-6;/h5,9H,2-4H2,1H3;1H
InChIKey
OUIUFCPVIBNAQJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ncnc2c1CNCC2.Cl
Isomeric Smiles
n1cnc2c(c1C)CNCC2.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.0149963
LogD (pH = 7.4)
-1.3508948
Log P
-0.19083361
Molar Refractivity
43.2936
Polarizability
16.539654
Polar Surface Area
37.81
Rotatable Bonds
0
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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