Molecule

ID:83250

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₂S
Molecular Mass
278.36992
Exact Mass
278.10889883
Charge
0
InChI
InChI=1S/C14H18N2O2S/c1-8-9(2)12(15-7-19)11(14(4,5)6)13(10(8)3)16(17)18/h1-6H3
InChIKey
LQLDAXFXXOENFH-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1c(C)c(C)c(c(c1C(C)(C)C)[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1C(C)(C)C)N=C=S)C)C)C)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.020374
LogD (pH = 7.4)
6.0203757
Log P
6.0203757
Molar Refractivity
84.2351
Polarizability
30.46238
Polar Surface Area
58.18
Rotatable Bonds
3
Lipinski's Rule of Five
false
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
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References
Bioactivity
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