Molecule

ID:5220

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆N₄OS
Molecular Mass
372.44294
Exact Mass
372.10448215
Charge
0
InChI
InChI=1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3
InChIKey
WUOLYUKMMRCXGH-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(n1c1ccc(cc1)Cn1c(=O)sc3c1cccc3)ccnc2
Isomeric Smiles
s1c(=O)n(c2c1cccc2)Cc1ccc(cc1)n1c(nc2c1ccnc2)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.112937
LogD (pH = 7.4)
3.4367635
Log P
3.4434
Molar Refractivity
116.6239
Polarizability
42.639355
Polar Surface Area
51.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.52
LOG S
-4.05
Solubility (Water)
3.36e-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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