Molecule

ID:1018

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈ClN₃O₅S
Molecular Mass
435.88132
Exact Mass
435.06556937
Charge
0
InChI
InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
InChIKey
LQOLIRLGBULYKD-JKIFEVAISA-N
Canonic Smiles
OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1Cl
Isomeric Smiles
Clc1c(c2noc(c2C(=O)N[C@H]2[C@H]3SC([C@@H](N3C2=O)C(=O)O)(C)C)C)cccc1
Calculated Properties
JChem
Acid pKa
3.7497845
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.55099535
LogD (pH = 7.4)
-0.9830029
Log P
2.3017397
Molar Refractivity
106.6371
Polarizability
41.93821
Polar Surface Area
112.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.61
LOG S
-3.91
Solubility (Water)
5.32e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
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