Molecule
ID:85283
General Information
Molecular Formula
C₃₃H₂₈N₅O₂P
Molecular Mass
557.581481
Exact Mass
557.19806179
Charge
0
InChI
InChI=1S/C33H28N5O2P/c1-37-31-30(32(39)38(2)33(37)40)28(34-24-15-7-3-8-16-24)23-29(35-31)36-41(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,1-2H3,(H,34,35)
InChIKey
CZXIDYMLMMBIKK-UHFFFAOYSA-N
Canonic Smiles
O=c1n(C)c2nc(cc(c2c(=O)n1C)Nc1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric Smiles
n1(c(=O)n(c2c(c(cc(n2)N=P(c2ccccc2)(c2ccccc2)c2ccccc2)Nc2ccccc2)c1=O)C)C
Calculated Properties
JChem
Acid pKa
16.686804
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
8.670398
LogD (pH = 7.4)
8.6704
Log P
8.6704
Molar Refractivity
164.4984
Polarizability
61.6465
Polar Surface Area
77.9
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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