Molecule

ID:6397

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₃O₃S
Molecular Mass
399.5065
Exact Mass
399.16166268
Charge
0
InChI
InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2
InChIKey
DTVJXCOMJLLMAK-UHFFFAOYSA-N
Canonic Smiles
O=C(N1c2ccccc2Sc2c1nccc2)OCCOCCN1CCCCC1
Isomeric Smiles
S1c2c(N(c3ncccc13)C(=O)OCCOCCN1CCCCC1)cccc2
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.58549887
LogD (pH = 7.4)
2.1964939
Log P
3.7665958
Molar Refractivity
111.4254
Polarizability
43.118156
Polar Surface Area
54.9
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.4
LOG S
-3.98
Solubility (Water)
4.15e-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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