Molecule

ID:5490

General Information
Structure
Molecular Formula
C₁₇H₁₆ClN₃
Molecular Mass
297.78204
Exact Mass
297.10327521
Charge
0
InChI
InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1
InChIKey
HWVGILTYGZFGLR-QGZVFWFLSA-N
Canonic Smiles
NC[C@@H](c1ccc(cc1)Cl)c1ccc(cc1)c1c[nH]nc1
Isomeric Smiles
NC[C@@H](c1ccc(Cl)cc1)c1ccc(cc1)c1c[nH]nc1
Calculated Properties
JChem
Acid pKa
14.632422
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.43855128
LogD (pH = 7.4)
1.2297236
Log P
3.4419062
Molar Refractivity
87.4814
Polarizability
34.707146
Polar Surface Area
54.7
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.74
LOG S
-4.98
Solubility (Water)
3.14e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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