Molecule

ID:83034

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₂NO₂P
Molecular Mass
421.511541
Exact Mass
421.2170659
Charge
0
InChI
InChI=1S/C26H32NO2P/c1-20-17-21(19-26(2,3)18-20)27-25(24-15-10-16-29-24)30(28,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-16,20-21,25,27H,17-19H2,1-3H3
InChIKey
RTTSRQHDBYZLNL-UHFFFAOYSA-N
Canonic Smiles
CC1CC(NC(P(=O)(c2ccccc2)c2ccccc2)c2ccco2)CC(C1)(C)C
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccco1)NC1CC(C)(C)CC(C1)C
Calculated Properties
JChem
Acid pKa
17.430397
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.239875
LogD (pH = 7.4)
5.957212
Log P
6.4513
Molar Refractivity
122.4336
Polarizability
49.030006
Polar Surface Area
42.24
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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