Molecule
ID:83863
General Information
Molecular Formula
C₂₇H₂₀NOP
Molecular Mass
405.427561
Exact Mass
405.1282509
Charge
0
InChI
InChI=1S/C27H20NOP/c29-27-20-26(24-18-10-11-19-25(24)27)28-30(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H
InChIKey
BMLASUAECQVNBK-UHFFFAOYSA-N
Canonic Smiles
O=C1C=C(c2c1cccc2)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric Smiles
N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1=CC(=O)c2ccccc12
Calculated Properties
JChem
Acid pKa
14.437629
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.6284747
LogD (pH = 7.4)
5.696165
Log P
5.6971
Molar Refractivity
124.4696
Polarizability
47.74892
Polar Surface Area
29.43
Rotatable Bonds
4
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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