Molecule

ID:72044

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆Cl₂N₂S
Molecular Mass
279.22914
Exact Mass
278.04112488
Charge
0
InChI
InChI=1S/C11H14N2S.2ClH/c1-11(2,7-12)10-13-8-5-3-4-6-9(8)14-10;;/h3-6H,7,12H2,1-2H3;2*1H
InChIKey
DWCARJPROZQGLL-UHFFFAOYSA-N
Canonic Smiles
NCC(c1nc2c(s1)cccc2)(C)C.Cl.Cl
Isomeric Smiles
c1(nc2c(s1)cccc2)C(CN)(C)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.2855013
LogD (pH = 7.4)
0.9384837
Log P
2.6484199
Molar Refractivity
58.704
Polarizability
24.459356
Polar Surface Area
38.91
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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