Molecule

ID:33429

General Information
Structure
Molecular Formula
C₇H₁₄Cl₂N₂OS
Molecular Mass
245.16986
Exact Mass
244.02038944
Charge
0
InChI
InChI=1S/C7H12N2OS.2ClH/c1-5-6(3-8)11-7(9-5)4-10-2;;/h3-4,8H2,1-2H3;2*1H
InChIKey
KCVLQNAYMOHABM-UHFFFAOYSA-N
Canonic Smiles
COCc1nc(c(s1)CN)C.Cl.Cl
Isomeric Smiles
n1c(c(sc1COC)CN)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.7159648
LogD (pH = 7.4)
-1.1078675
Log P
-0.02944019
Molar Refractivity
45.0095
Polarizability
17.62509
Polar Surface Area
48.14
Rotatable Bonds
3
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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