Molecule

ID:23970

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₅O₂
Molecular Mass
297.74074
Exact Mass
297.09925246
Charge
0
InChI
InChI=1S/C12H15N5O2.ClH/c1-12(2)16-10(13)15-11(14)17(12)8-5-3-4-7(6-8)9(18)19;/h3-6H,1-2H3,(H,18,19)(H4,13,14,15,16);1H
InChIKey
NTXUKKOGKLAANO-UHFFFAOYSA-N
Canonic Smiles
NC1=NC(N(C(=N1)N)c1cccc(c1)C(=O)O)(C)C.Cl
Isomeric Smiles
c1(N2C(N=C(N=C2N)N)(C)C)cc(ccc1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.276504
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-1.1577818
LogD (pH = 7.4)
-0.640807
Log P
-0.62787384
Molar Refractivity
71.291
Polarizability
26.043198
Polar Surface Area
117.3
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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