Molecule

ID:34639

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃
Molecular Mass
211.69126
Exact Mass
211.08762514
Charge
0
InChI
InChI=1S/C10H13N3.ClH/c1-6-3-4-8-10(7(6)2)13-9(5-11)12-8;/h3-4H,5,11H2,1-2H3,(H,12,13);1H
InChIKey
UXCNTQAUXBKXEC-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2c([nH]1)ccc(c2C)C.Cl
Isomeric Smiles
c1(ccc2c(c1C)nc([nH]2)CN)C.Cl
Calculated Properties
JChem
Acid pKa
12.269865
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.0141678
LogD (pH = 7.4)
0.6719976
Log P
1.4852817
Molar Refractivity
52.8513
Polarizability
21.589329
Polar Surface Area
54.7
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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