Molecule

ID:83386

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₄N₃OP
Molecular Mass
413.451321
Exact Mass
413.16569903
Charge
0
InChI
InChI=1S/C25H24N3OP/c1-25(2,3)24(29)23(19-26)27-28-30(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,1-3H3
InChIKey
AEUYIQQSCASXIZ-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=N\N=P(c1ccccc1)(c1ccccc1)c1ccccc1)/C(=O)C(C)(C)C
Isomeric Smiles
N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C(/C(=O)C(C)(C)C)\C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
8.5536
LogD (pH = 7.4)
8.5536
Log P
8.5536
Molar Refractivity
123.6116
Polarizability
46.948353
Polar Surface Area
65.58
Rotatable Bonds
6
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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