Molecule

ID:61384

General Information
Structure
Molecular Formula
C₁₇H₁₈N₂OS
Molecular Mass
298.40262
Exact Mass
298.11398421
Charge
0
InChI
InChI=1S/C17H18N2OS/c1-12-9-13(2)11-14(10-12)20-7-8-21-17-18-15-5-3-4-6-16(15)19-17/h3-6,9-11H,7-8H2,1-2H3,(H,18,19)
InChIKey
NSSAGHMSTKHAFD-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OCCSc2nc3c([nH]2)cccc3)cc(c1)C
Isomeric Smiles
c1(nc2c([nH]1)cccc2)SCCOc1cc(cc(c1)C)C
Calculated Properties
JChem
Acid pKa
10.458623
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.9608583
LogD (pH = 7.4)
4.9825563
Log P
4.983178
Molar Refractivity
88.0385
Polarizability
35.240273
Polar Surface Area
37.91
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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