Molecule

ID:85967

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂S
Molecular Mass
182.28586
Exact Mass
182.08776946
Charge
0
InChI
InChI=1S/C9H14N2S/c1-9(2,3)7-6-11-4-5-12-8(11)10-7/h6H,4-5H2,1-3H3
InChIKey
BLJGYIZTYYIHCR-UHFFFAOYSA-N
Canonic Smiles
CC(c1cn2c(n1)SCC2)(C)C
Isomeric Smiles
n1c2n(cc1C(C)(C)C)CCS2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.800343
LogD (pH = 7.4)
2.8893452
Log P
2.8906152
Molar Refractivity
52.6698
Polarizability
20.367636
Polar Surface Area
17.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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