Molecule
ID:80807
General Information
Molecular Formula
C₂₇H₂₆Cl₂NO₂P
Molecular Mass
498.380601
Exact Mass
497.10782107
Charge
0
InChI
InChI=1S/C27H26Cl2NO2P/c1-2-27(16-10-5-11-17-27)30-26(23-18-20(28)19-24(29)25(23)31)33(32,21-12-6-3-7-13-21)22-14-8-4-9-15-22/h1,3-4,6-9,12-15,18-19,26,30-31H,5,10-11,16-17H2
InChIKey
WQAPWRHURZVELW-UHFFFAOYSA-N
Canonic Smiles
C#CC1(CCCCC1)NC(P(=O)(c1ccccc1)c1ccccc1)c1cc(Cl)cc(c1O)Cl
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(cc(c1O)Cl)Cl)NC1(C#C)CCCCC1
Calculated Properties
JChem
Acid pKa
6.140072
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.975148
LogD (pH = 7.4)
5.6146646
Log P
5.6148458
Molar Refractivity
135.5307
Polarizability
53.547485
Polar Surface Area
49.33
Rotatable Bonds
6
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
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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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