Molecule

ID:35973

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂OS
Molecular Mass
310.41332
Exact Mass
310.11398421
Charge
0
InChI
InChI=1S/C18H18N2OS/c1-18(2)12-13-20(17(22)19-18)14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h3-13H,1-2H3,(H,19,22)
InChIKey
KAMMGVVPXXODSI-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccc(cc1)Oc1ccccc1
Isomeric Smiles
C1(=NC(C=CN1c1ccc(Oc2ccccc2)cc1)(C)C)S
Calculated Properties
JChem
Acid pKa
6.7080555
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.830041
LogD (pH = 7.4)
4.3762727
Log P
4.9091043
Molar Refractivity
93.5548
Polarizability
35.699207
Polar Surface Area
24.83
Rotatable Bonds
3
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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