Molecule

ID:73093

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈ClN₅O₇S₃
Molecular Mass
560.02352
Exact Mass
559.00568862
Charge
0
InChI
InChI=1S/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11+;/t12-,16-;/m1./s1
InChIKey
KEQFDTJEEQKVLM-BIDYTWAPSA-N
Canonic Smiles
CO/N=C(\c1csc(n1)N)/C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.Cl
Isomeric Smiles
N12[C@H](SCC(=C1C(=O)O)CSC(=O)c1occc1)[C@@H](C2=O)NC(=O)/C(=N/OC)/c1nc(sc1)N.Cl
Calculated Properties
JChem
Acid pKa
2.6681464
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
-1.4816617
LogD (pH = 7.4)
-2.44558
Log P
0.22351335
Molar Refractivity
124.5146
Polarizability
47.04454
Polar Surface Area
177.42
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation