Molecule

ID:52001

General Information
Structure
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Molecular Formula
C₇H₁₂N₂OS
Molecular Mass
172.24798
Exact Mass
172.06703401
Charge
0
InChI
InChI=1S/C7H12N2OS/c11-7-8-1-2-9-3-5-10-6-4-9/h1-6H2
InChIKey
SDNSCXCXVQHBGH-UHFFFAOYSA-N
Canonic Smiles
S=C=NCCN1CCOCC1
Isomeric Smiles
C(CN1CCOCC1)N=C=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.18026754
LogD (pH = 7.4)
0.84899276
Log P
0.86979413
Molar Refractivity
48.4227
Polarizability
18.988922
Polar Surface Area
24.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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