Molecule

ID:4654

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂OS
Molecular Mass
210.29596
Exact Mass
210.08268408
Charge
0
InChI
InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1
InChIKey
JIIBOYBTIWHZFJ-ZETCQYMHSA-N
Canonic Smiles
CCC[C@H]1COc2c(C(=N)N1)scc2
Isomeric Smiles
[C@@H]1(COc2c(C(=N)N1)scc2)CCC
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.35177144
LogD (pH = 7.4)
1.8411889
Log P
2.138675
Molar Refractivity
67.433
Polarizability
21.845291
Polar Surface Area
45.11
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.23
LOG S
-3.55
Solubility (Water)
5.90e-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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