Molecule

ID:5326

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁N₇O₂S
Molecular Mass
387.45934
Exact Mass
387.14774395
Charge
0
InChI
InChI=1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)
InChIKey
VPOGRVWIIVMWRI-UHFFFAOYSA-N
Canonic Smiles
NS(=O)(=O)c1ccc(cc1)Nc1cc(NC2CCCCC2)nc2n1ncn2
Isomeric Smiles
O=S(=O)(N)c1ccc(cc1)Nc1n2ncnc2nc(c1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
10.7589245
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
2.214259
LogD (pH = 7.4)
2.2141373
Log P
2.2143064
Molar Refractivity
115.0238
Polarizability
39.029087
Polar Surface Area
127.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.9
LOG S
-4.21
Solubility (Water)
2.40e-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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