Molecule

ID:84691

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClN₃O₂S
Molecular Mass
371.84066
Exact Mass
371.04952538
Charge
0
InChI
InChI=1S/C18H14ClN3O2S/c1-24-11-5-6-12-10(9-11)4-7-14-15(12)21-18(25-14)22-17(23)13-3-2-8-20-16(13)19/h2-3,5-6,8-9H,4,7H2,1H3,(H,21,22,23)
InChIKey
AWJDHYRUSSITLC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)CCc1c2nc(s1)NC(=O)c1cccnc1Cl
Isomeric Smiles
n1c(NC(=O)c2cccnc2Cl)sc2c1c1c(cc(cc1)OC)CC2
Calculated Properties
JChem
Acid pKa
8.762489
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.585457
LogD (pH = 7.4)
4.56817
Log P
4.5856833
Molar Refractivity
99.4281
Polarizability
38.04206
Polar Surface Area
64.11
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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