Molecule

ID:4746

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀ClN₃O₄S
Molecular Mass
351.7649
Exact Mass
351.0080545
Charge
0
InChI
InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)
InChIKey
RQWICELTTDJODO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)nc(s2)Cn1c(=O)ccn(c1=O)CC(=O)O
Isomeric Smiles
c12nc(Cn3c(=O)n(CC(=O)O)ccc3=O)sc1ccc(Cl)c2
Calculated Properties
JChem
Acid pKa
3.741832
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.19362625
LogD (pH = 7.4)
-1.6960201
Log P
1.4270414
Molar Refractivity
81.6624
Polarizability
32.494522
Polar Surface Area
90.81
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.98
LOG S
-4.47
Solubility (Water)
1.18e-02 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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