Molecule

ID:35746

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NOS
Molecular Mass
185.2865
Exact Mass
185.08743511
Charge
0
InChI
InChI=1S/C9H15NOS/c1-11-6-3-5-10-8-9-4-2-7-12-9/h2,4,7,10H,3,5-6,8H2,1H3
InChIKey
YBIYAUMKCPNUAI-UHFFFAOYSA-N
Canonic Smiles
COCCCNCc1cccs1
Isomeric Smiles
s1c(ccc1)CNCCCOC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.6782769
LogD (pH = 7.4)
-0.42751122
Log P
1.4574603
Molar Refractivity
52.1048
Polarizability
20.401121
Polar Surface Area
21.26
Rotatable Bonds
6
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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