Molecule

ID:4903

General Information
Structure
Molecular Formula
C₁₇H₁₄ClN₅O₄S
Molecular Mass
419.84216
Exact Mass
419.04550263
Charge
0
InChI
InChI=1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)
InChIKey
TZHCXOMEOHEZDX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)S(=O)(=O)N)OCO2
Isomeric Smiles
c1(nccc(Nc2c3OCOc3ccc2Cl)n1)Nc1cccc(S(=O)(=O)N)c1
Calculated Properties
JChem
Acid pKa
10.234325
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
2.9148688
LogD (pH = 7.4)
3.0337987
Log P
3.0361395
Molar Refractivity
102.6838
Polarizability
39.739708
Polar Surface Area
128.46
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.23
LOG S
-4.2
Solubility (Water)
2.67e-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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