Molecule

ID:85118

General Information
Structure
MolImage
Molecular Formula
C₃₈H₂₈N₅O₅P
Molecular Mass
665.633181
Exact Mass
665.18280565
Charge
0
InChI
InChI=1S/C38H28N5O5P/c1-40-35-32(36(44)42(28-19-9-3-10-20-28)38(46)41(35)27-17-7-2-8-18-27)33(34(37(40)45)43(47)48)39-49(29-21-11-4-12-22-29,30-23-13-5-14-24-30)31-25-15-6-16-26-31/h2-26H,1H3
InChIKey
TZDIVYZIBWFGPL-UHFFFAOYSA-N
Canonic Smiles
Cn1c(=O)c([N+](=O)[O-])c(c2c1n(c1ccccc1)c(=O)n(c2=O)c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric Smiles
n1(c2c(c(c(c(=O)n2C)[N+](=O)[O-])N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n(c1=O)c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
7.690489
LogD (pH = 7.4)
7.6905
Log P
7.6905
Molar Refractivity
196.2128
Polarizability
70.87616
Polar Surface Area
119.11
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
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Molecule Details
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References
Bioactivity
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