Molecule

ID:116704

General Information
Structure
Molecular Formula
C₁₄H₁₈N₂S
Molecular Mass
246.37112
Exact Mass
246.11906959
Charge
0
InChI
InChI=1S/C14H18N2S/c1-10(2)9-16-13(8-15-14(16)17)12-6-4-11(3)5-7-12/h4-8,10H,9H2,1-3H3,(H,15,17)
InChIKey
HXHBYPVIVKISPP-UHFFFAOYSA-N
Canonic Smiles
CC(Cn1c(S)ncc1c1ccc(cc1)C)C
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)C)CC(C)C
Calculated Properties
JChem
Acid pKa
8.485532
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.0607796
LogD (pH = 7.4)
4.146124
Log P
4.18086
Molar Refractivity
75.1917
Polarizability
30.26739
Polar Surface Area
17.82
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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