Molecule

ID:5600

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅N₃O₂S
Molecular Mass
361.417
Exact Mass
361.08849774
Charge
0
InChI
InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2
InChIKey
FQQVTDIBUYSVHM-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Sc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)N
Isomeric Smiles
O=C1c2cc(N)ccc2C(=O)N1c1ccc(cc1)Sc1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0968094
LogD (pH = 7.4)
3.1058388
Log P
3.1059551
Molar Refractivity
106.074
Polarizability
38.993546
Polar Surface Area
89.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.12
LOG S
-4.95
Solubility (Water)
4.08e-03 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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