Molecule

ID:55662

General Information
Structure
MolImage
Molecular Formula
C₅H₉ClN₂OS
Molecular Mass
180.65576
Exact Mass
180.0124116
Charge
0
InChI
InChI=1S/C5H8N2OS.ClH/c1-8-5-7-3-4(2-6)9-5;/h3H,2,6H2,1H3;1H
InChIKey
NETHGRNNHVCQTC-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(s1)CN.Cl
Isomeric Smiles
c1(ncc(s1)CN)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1186824
LogD (pH = 7.4)
-0.44491127
Log P
0.4168252
Molar Refractivity
35.4604
Polarizability
14.04491
Polar Surface Area
48.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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