Molecule

ID:133511

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂OS
Molecular Mass
232.30148
Exact Mass
232.06703401
Charge
0
InChI
InChI=1S/C12H12N2OS/c15-11-10-7-4-8-13(10)12(16)14(11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2/t10-/m0/s1
InChIKey
YNJJBMAKBUZCKN-JTQLQIEISA-N
Canonic Smiles
O=C1N(c2ccccc2)C(=S)N2[C@H]1CCC2
Isomeric Smiles
c1ccc(cc1)N1C(=O)[C@@H]2CCCN2C1=S
Calculated Properties
JChem
Acid pKa
13.608169
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.1627135
LogD (pH = 7.4)
2.1627133
Log P
2.1627135
Molar Refractivity
65.8943
Polarizability
25.694593
Polar Surface Area
23.55
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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