Molecule

ID:36732

General Information
Structure
Molecular Formula
C₁₈H₁₄ClNO₃
Molecular Mass
327.76166
Exact Mass
327.06622099
Charge
0
InChI
InChI=1S/C18H14ClNO3/c1-12-17(11-22-16-8-2-13(10-21)3-9-16)20-18(23-12)14-4-6-15(19)7-5-14/h2-10H,11H2,1H3
InChIKey
AGDOKSAJCOAQRD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCc1nc(oc1C)c1ccc(cc1)Cl
Isomeric Smiles
c1c(ccc(c1)c1oc(c(n1)COc1ccc(cc1)C=O)C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.104287
LogD (pH = 7.4)
4.1042895
Log P
4.1042895
Molar Refractivity
98.9611
Polarizability
34.219265
Polar Surface Area
52.33
Rotatable Bonds
5
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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