Molecule
ID:48357
General Information
Molecular Formula
C₈H₉ClN₄O
Molecular Mass
212.63626
Exact Mass
212.04648861
Charge
0
InChI
InChI=1S/C8H9ClN4O/c9-6-3-7(12-5-11-6)13-2-1-10-8(14)4-13/h3,5H,1-2,4H2,(H,10,14)
InChIKey
XXJBREJDMMDBCS-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1ncnc(c1)Cl
Isomeric Smiles
c1(N2CC(=O)NCC2)cc(ncn1)Cl
Calculated Properties
JChem
Acid pKa
12.410366
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2988903
LogD (pH = 7.4)
0.29963717
Log P
0.29965052
Molar Refractivity
54.165
Polarizability
19.569212
Polar Surface Area
58.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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