Molecule

ID:24612

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂S
Molecular Mass
182.28586
Exact Mass
182.08776946
Charge
0
InChI
InChI=1S/C9H14N2S/c1-2-9(12-7-1)8-11-5-3-10-4-6-11/h1-2,7,10H,3-6,8H2
InChIKey
XTAPGYLDPZMKRN-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)Cc1cccs1
Isomeric Smiles
s1c(ccc1)CN1CCNCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.9442506
LogD (pH = 7.4)
-0.59722507
Log P
1.2915956
Molar Refractivity
52.246
Polarizability
20.507065
Polar Surface Area
15.27
Rotatable Bonds
2
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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