Molecule

ID:61378

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClN₂S
Molecular Mass
274.76854
Exact Mass
274.03314704
Charge
0
InChI
InChI=1S/C14H11ClN2S/c15-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)16-14(17)18/h1-8H,9H2,(H,16,18)
InChIKey
YCOVCAYEBVTXBM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Cn1c(S)nc2c1cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)Cc1ccc(Cl)cc1)S
Calculated Properties
JChem
Acid pKa
7.778871
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.56517
LogD (pH = 7.4)
4.443927
Log P
4.589155
Molar Refractivity
76.7657
Polarizability
30.938894
Polar Surface Area
17.82
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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