Molecule

ID:6099

General Information
Structure
Molecular Formula
C₂₀H₁₉ClN₄O₃S₂
Molecular Mass
462.97286
Exact Mass
462.05871017
Charge
0
InChI
InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)
InChIKey
PRMSFVUWLBPPLY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)sc(c2)S(=O)(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C(=N)N
Isomeric Smiles
N=C(N)c1cc(ccc1)CN1C(=O)CN(CC1)S(=O)(=O)c1cc2c(s1)cc(Cl)cc2
Calculated Properties
JChem
Acid pKa
17.00712
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.150818
LogD (pH = 7.4)
-0.14019354
Log P
2.2645037
Molar Refractivity
127.3304
Polarizability
46.678345
Polar Surface Area
107.56
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.3
LOG S
-4.64
Solubility (Water)
1.06e-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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