Molecule

ID:116176

General Information
Structure
Molecular Formula
C₁₄H₁₈N₂OS
Molecular Mass
262.37052
Exact Mass
262.11398421
Charge
0
InChI
InChI=1S/C14H18N2OS/c1-9-6-10(2)13-12(7-9)18-14(16-13)15-8-11-4-3-5-17-11/h6-7,11H,3-5,8H2,1-2H3,(H,15,16)
InChIKey
DXEAUHURDYQICY-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)sc(n2)NCC1CCCO1
Isomeric Smiles
n1c(sc2c1c(cc(c2)C)C)NCC1OCCC1
Calculated Properties
JChem
Acid pKa
14.969117
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7075236
LogD (pH = 7.4)
3.7158248
Log P
3.7159317
Molar Refractivity
75.1329
Polarizability
29.43953
Polar Surface Area
34.15
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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