Molecule

ID:131593

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉ClN₆O
Molecular Mass
346.81466
Exact Mass
346.13088694
Charge
0
InChI
InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
InChIKey
XZEFMZCNXDQXOZ-UHFFFAOYSA-N
Canonic Smiles
OCCNc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
Isomeric Smiles
CC(C)n1cnc2c1nc(nc2Nc1cccc(c1)Cl)NCCO
Calculated Properties
JChem
Acid pKa
14.133185
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.7982755
LogD (pH = 7.4)
2.8003778
Log P
2.8004048
Molar Refractivity
95.6861
Polarizability
35.697746
Polar Surface Area
87.89
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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