Molecule

ID:6379

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂OS
Molecular Mass
206.2642
Exact Mass
206.05138395
Charge
0
InChI
InChI=1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)
InChIKey
NMMOEJUJKIXUQZ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnc2c1c1CCCCc1s2
Isomeric Smiles
O=c1c2c3CCCCc3sc2nc[nH]1
Calculated Properties
JChem
Acid pKa
9.842671
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2554939
LogD (pH = 7.4)
2.2545185
Log P
2.2558734
Molar Refractivity
56.5854
Polarizability
20.181314
Polar Surface Area
41.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.6
LOG S
-3.56
Solubility (Water)
5.70e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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