Molecule

ID:2463

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉N₅O₄S₂
Molecular Mass
445.51526
Exact Mass
445.08784611
Charge
0
InChI
InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1
InChIKey
PQJGWYQPOHCEDO-ZDUSSCGKSA-N
Canonic Smiles
O=C1N(CC[C@@H]1NS(=O)(=O)c1cc2c(s1)cccn2)Cc1cc(ccc1O)C(=N)N
Isomeric Smiles
NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4c(s3)cccn4)C2=O)c1
Calculated Properties
JChem
Acid pKa
7.5452814
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.5173856
LogD (pH = 7.4)
-0.12477481
Log P
0.074327745
Molar Refractivity
121.6916
Polarizability
44.541096
Polar Surface Area
149.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.43
LOG S
-3.78
Solubility (Water)
7.43e-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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