Molecule

ID:26729

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂ClN₃O₃S
Molecular Mass
407.91428
Exact Mass
407.10704026
Charge
0
InChI
InChI=1S/C19H22ClN3O3S/c1-19(2,3)10-4-6-12-15(8-10)27-17(21)16(12)18(24)22-14-9-11(23(25)26)5-7-13(14)20/h5,7,9-10H,4,6,8,21H2,1-3H3,(H,22,24)
InChIKey
SDPIVVMDWSZLEH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)Nc1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
Calculated Properties
JChem
Acid pKa
8.178778
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
6.279154
LogD (pH = 7.4)
6.216748
Log P
6.2800193
Molar Refractivity
110.2807
Polarizability
40.397804
Polar Surface Area
100.94
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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