Molecule

ID:134263

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇Cl₂N₇O₂
Molecular Mass
374.22578
Exact Mass
373.08207818
Charge
0
InChI
InChI=1S/C13H14ClN7O.ClH.H2O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7;;/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22);1H;1H2
InChIKey
YAJQRPFIYXRNKS-UHFFFAOYSA-N
Canonic Smiles
N=C(NC(=O)c1nc(Cl)c(nc1N)N)NCc1ccccc1.O.Cl
Isomeric Smiles
c1ccc(cc1)CNC(=N)NC(=O)c1c(nc(c(n1)Cl)N)N.O.Cl
Calculated Properties
JChem
Acid pKa
11.414232
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
1.2208074
LogD (pH = 7.4)
1.5015334
Log P
1.5066501
Molar Refractivity
96.5684
Polarizability
30.824873
Polar Surface Area
142.8
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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