Molecule
ID:29705
General Information
Molecular Formula
C₇H₈N₂OS
Molecular Mass
168.21622
Exact Mass
168.03573389
Charge
0
InChI
InChI=1S/C7H8N2OS/c10-6-5(4-1-2-4)3-8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)
InChIKey
QDZCJOQOJDJXCQ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=S)[nH]cc1C1CC1
Isomeric Smiles
c1(c[nH]c(=S)[nH]c1=O)C1CC1
Calculated Properties
JChem
Acid pKa
8.04603
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.6967713
LogD (pH = 7.4)
0.61064315
Log P
0.69799095
Molar Refractivity
45.6647
Polarizability
17.710978
Polar Surface Area
41.13
Rotatable Bonds
1
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
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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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