Molecule

ID:132769

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅ClN₂O₄S
Molecular Mass
460.9736
Exact Mass
460.12235597
Charge
0
InChI
InChI=1S/C19H21ClN2S.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
GWKBZIADWSOIQV-BTJKTKAUSA-N
Canonic Smiles
CN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(Cl)cc2.OC(=O)/C=C\C(=O)O
Isomeric Smiles
CN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(cc2)Cl.C(=C\C(=O)O)\C(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1431653
LogD (pH = 7.4)
3.912068
Log P
4.654212
Molar Refractivity
101.1195
Polarizability
39.238426
Polar Surface Area
6.48
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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