Molecule

ID:51504

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₄
Molecular Mass
196.63686
Exact Mass
196.05157399
Charge
0
InChI
InChI=1S/C8H9ClN4/c9-7-3-1-6(2-4-7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/b12-5+
InChIKey
UYZKWRHTYCCDMP-LFYBBSHMSA-N
Canonic Smiles
NC(=N)N/N=C/c1ccc(cc1)Cl
Isomeric Smiles
C(=N)(N/N=C/c1ccc(Cl)cc1)N
Calculated Properties
JChem
Acid pKa
19.867367
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.74387586
LogD (pH = 7.4)
0.4598051
Log P
1.5712876
Molar Refractivity
74.2555
Polarizability
19.612337
Polar Surface Area
74.26
Rotatable Bonds
2
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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