Molecule

ID:6150

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₄O₂S₂
Molecular Mass
388.507
Exact Mass
388.1027679
Charge
0
InChI
InChI=1S/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3
InChIKey
AQJQFCRTSWIUCY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1csc(n1)N1CCN(CC1)C1=Nc2c(SC1)cccc2
Isomeric Smiles
C1(=Nc2c(cccc2)SC1)N1CCN(CC1)c1nc(cs1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.95365
LogD (pH = 7.4)
3.267824
Log P
3.2738523
Molar Refractivity
107.3825
Polarizability
39.633144
Polar Surface Area
58.03
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.6
LOG S
-3.52
Solubility (Water)
1.18e-01 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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