Molecule
ID:78876
General Information
Molecular Formula
C₂₇H₁₉ClO₂
Molecular Mass
410.89156
Exact Mass
410.10735753
Charge
0
InChI
InChI=1S/C27H19ClO2/c28-22-12-6-5-11-21(22)27(25-19-9-3-1-7-17(19)13-15-23(25)29)26-20-10-4-2-8-18(20)14-16-24(26)30/h1-16,27,29-30H
InChIKey
FAWXCJYVBLXPJG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1C(c1c(O)ccc2c1cccc2)c1c(O)ccc2c1cccc2
Isomeric Smiles
Clc1c(cccc1)C(c1c(ccc2ccccc12)O)c1c(ccc2ccccc12)O
Calculated Properties
JChem
Acid pKa
9.570836
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
7.461694
LogD (pH = 7.4)
7.458823
Log P
7.4617305
Molar Refractivity
122.1058
Polarizability
49.489708
Polar Surface Area
40.46
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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