Molecule

ID:60608

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₅
Molecular Mass
199.6408
Exact Mass
199.06247303
Charge
0
InChI
InChI=1S/C7H10ClN5/c1-13(2)5-10-12-6-3-4-9-7(8)11-6/h3-5H,1-2H3,(H,9,11,12)/b10-5+
InChIKey
MZXKESQOAAYSSF-BJMVGYQFSA-N
Canonic Smiles
CN(/C=N/Nc1ccnc(n1)Cl)C
Isomeric Smiles
c1nc(nc(c1)N/N=C/N(C)C)Cl
Calculated Properties
JChem
Acid pKa
6.509071
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.68553317
LogD (pH = 7.4)
0.17314643
Log P
1.2121272
Molar Refractivity
54.3809
Polarizability
19.120426
Polar Surface Area
53.41
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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