Molecule

ID:83036

General Information
Structure
Molecular Formula
C₂₄H₂₁N₂O₄P
Molecular Mass
432.408301
Exact Mass
432.12389379
Charge
0
InChI
InChI=1S/C24H21N2O4P/c1-18-14-15-19(26(27)28)17-22(18)25-24(23-13-8-16-30-23)31(29,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-17,24-25H,1H3
InChIKey
CFQPTFRAUHXYNG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1NC(P(=O)(c1ccccc1)c1ccccc1)c1ccco1)[N+](=O)[O-]
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccco1)Nc1cc(ccc1C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.471354
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
6.0178
LogD (pH = 7.4)
6.0177965
Log P
6.0178
Molar Refractivity
121.7714
Polarizability
45.986828
Polar Surface Area
88.06
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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