Molecule

ID:3932

General Information
Structure
Molecular Formula
C₂₉H₁₉Cl₂N₃O₆S
Molecular Mass
608.44866
Exact Mass
607.0371617
Charge
0
InChI
InChI=1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23+,24+,29-/m0/s1
InChIKey
KNRVCCXHLSHTFW-SEAFADMZSA-N
Canonic Smiles
Cc1ccc2c(c1)C(=O)[C@]1(C2=O)O[C@@H]([C@H]([C@@H]1C(=O)O)C(=O)Nc1ccc(cc1)c1nnsc1)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
Cc1ccc2C(=O)[C@]3(O[C@@H]([C@H]([C@@H]3C(=O)O)C(=O)Nc3ccc(cc3)c3csnn3)c3ccc(Cl)c(Cl)c3)C(=O)c2c1
Calculated Properties
JChem
Acid pKa
3.9204795
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
4.347028
LogD (pH = 7.4)
2.7301078
Log P
5.9330087
Molar Refractivity
152.604
Polarizability
58.813446
Polar Surface Area
135.55
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.06
LOG S
-5.91
Solubility (Water)
7.42e-04 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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