Molecule

ID:85221

General Information
Structure
MolImage
Molecular Formula
C₃₃H₃₀IN₂OP
Molecular Mass
628.482331
Exact Mass
628.11404822
Charge
0
InChI
InChI=1S/C33H30N2OP.HI/c1-5-15-27(16-6-1)23-24-31-34-32(33(36-31)35-25-13-14-26-35)37(28-17-7-2-8-18-28,29-19-9-3-10-20-29)30-21-11-4-12-22-30;/h1-12,15-24H,13-14,25-26H2;1H/q+1;/p-1
InChIKey
MBYKOKXMYFJFEG-UHFFFAOYSA-M
Canonic Smiles
c1ccc(cc1)/C=C\c1oc(c(n1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCC1.[I-]
Isomeric Smiles
n1c(/C=C\c2ccccc2)oc(c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCC1.[I-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.7828712
LogD (pH = 7.4)
7.7828712
Log P
7.7828712
Molar Refractivity
154.1999
Polarizability
59.063858
Polar Surface Area
29.27
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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