Molecule

ID:2693

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃O₂S
Molecular Mass
327.40078
Exact Mass
327.1041478
Charge
0
InChI
InChI=1S/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)
InChIKey
FUSDVOSGGMBSMK-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)SC
Isomeric Smiles
n1cnc2c(c1Nc1cc(ccc1)SC)cc(c(c2)OC)OC
Calculated Properties
JChem
Acid pKa
16.125572
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.7189894
LogD (pH = 7.4)
3.7716053
Log P
3.7723205
Molar Refractivity
93.2855
Polarizability
36.701134
Polar Surface Area
56.27
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.92
LOG S
-4.86
Solubility (Water)
4.55e-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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