Molecule

ID:4912

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉N₅O₃S₂
Molecular Mass
453.53726
Exact Mass
453.09293149
Charge
0
InChI
InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1
InChIKey
NVKDOURNRJCKJE-INIZCTEOSA-N
Canonic Smiles
O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1ccc2c(c1)c(N)ncc2
Isomeric Smiles
c1cc2c(cc1CN1C(=O)[C@H](CC1)NS(=O)(=O)c1cc3c(cccn3)s1)c(ncc2)N
Calculated Properties
JChem
Acid pKa
8.646251
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.24645731
LogD (pH = 7.4)
1.3061607
Log P
1.3658893
Molar Refractivity
117.3454
Polarizability
47.92938
Polar Surface Area
118.28
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.43
LOG S
-4.19
Solubility (Water)
2.93e-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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