Molecule

ID:37391

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁NOS₂
Molecular Mass
297.39464
Exact Mass
297.02820598
Charge
0
InChI
InChI=1S/C16H11NOS2/c18-15-14(20-16(19)17-15)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H,(H,17,18,19)/b14-10+
InChIKey
VRNCZWQQVCTSAL-GXDHUFHOSA-N
Canonic Smiles
O=C1N=C(S/C/1=C/c1ccc(cc1)c1ccccc1)S
Isomeric Smiles
C\1(=C/c2ccc(cc2)c2ccccc2)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
6.005712
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.269878
LogD (pH = 7.4)
3.4113495
Log P
4.3781996
Molar Refractivity
87.8059
Polarizability
34.792877
Polar Surface Area
29.43
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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