Molecule

ID:52129

General Information
Structure
Molecular Formula
C₇H₈N₂OS
Molecular Mass
168.21622
Exact Mass
168.03573389
Charge
0
InChI
InChI=1S/C7H8N2OS/c8-7(11)9-5-2-1-3-6(10)4-5/h1-4,10H,(H3,8,9,11)
InChIKey
BHJYKFUCQNISJA-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1cccc(c1)O
Isomeric Smiles
N(C(=S)N)c1cc(ccc1)O
Calculated Properties
JChem
Acid pKa
9.043069
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.4635935
LogD (pH = 7.4)
1.4541409
Log P
1.463715
Molar Refractivity
49.5695
Polarizability
18.475212
Polar Surface Area
58.28
Rotatable Bonds
1
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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