Molecule

ID:52487

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂OS
Molecular Mass
182.2428
Exact Mass
182.05138395
Charge
0
InChI
InChI=1S/C8H10N2OS/c1-11-7-4-2-6(3-5-7)10-8(9)12/h2-5H,1H3,(H3,9,10,12)
InChIKey
SRYLJBWDZZMDSK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=S)N
Isomeric Smiles
N(C(=S)N)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
9.5654
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.6095735
LogD (pH = 7.4)
1.6067996
Log P
1.609609
Molar Refractivity
54.0518
Polarizability
20.390726
Polar Surface Area
47.28
Rotatable Bonds
2
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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