Molecule

ID:4719

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClN₃O₂S
Molecular Mass
345.80338
Exact Mass
345.03387532
Charge
0
InChI
InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1
InChIKey
LJAHIGGEXIWVJG-LLVKDONJSA-N
Canonic Smiles
O=C1Nc2ccccc2C[C@H]1NC(=O)c1cc2c([nH]1)sc(c2)Cl
Isomeric Smiles
Clc1cc2cc([nH]c2s1)C(=O)N[C@@H]1Cc2ccccc2NC1=O
Calculated Properties
JChem
Acid pKa
9.4738865
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
3.136201
LogD (pH = 7.4)
3.1330419
Log P
3.1362414
Molar Refractivity
88.4089
Polarizability
33.917538
Polar Surface Area
73.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.24
LOG S
-4.79
Solubility (Water)
5.60e-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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