Molecule

ID:132913

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₀Cl₂O₂
Molecular Mass
483.3846
Exact Mass
482.08403524
Charge
0
InChI
InChI=1S/C30H20Cl2O2/c31-27-19-9-7-17-25(27)29(33,23-13-3-1-4-14-23)21-11-12-22-30(34,24-15-5-2-6-16-24)26-18-8-10-20-28(26)32/h1-10,13-20,33-34H/t29-,30-/m0/s1
InChIKey
CJETXAUUVYDHTN-KYJUHHDHSA-N
Canonic Smiles
Clc1ccccc1C(c1ccccc1)(C#CC#CC(c1ccccc1Cl)(c1ccccc1)O)O
Isomeric Smiles
c1ccc(cc1)C(C#CC#CC(c1ccccc1)(c1ccccc1Cl)O)(c1ccccc1Cl)O
Calculated Properties
JChem
Acid pKa
11.186679
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
7.534622
LogD (pH = 7.4)
7.534552
Log P
7.534623
Molar Refractivity
139.262
Polarizability
52.919662
Polar Surface Area
40.46
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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