Molecule
ID:79713
General Information
Molecular Formula
C₂₇H₄₀NO₂P
Molecular Mass
441.585761
Exact Mass
441.27966616
Charge
0
InChI
InChI=1S/C27H40NO2P/c1-11-28(12-2)31-29-24-20(13-18(3)15-22(24)26(5,6)7)17-21-14-19(4)16-23(25(21)30-31)27(8,9)10/h13-16H,11-12,17H2,1-10H3
InChIKey
NRGOJRVWTVSCJH-UHFFFAOYSA-N
Canonic Smiles
CCN(P1Oc2c(cc(cc2C(C)(C)C)C)Cc2c(O1)c(cc(c2)C)C(C)(C)C)CC
Isomeric Smiles
P1(Oc2c(cc(cc2Cc2cc(cc(c2O1)C(C)(C)C)C)C)C(C)(C)C)N(CC)CC
Calculated Properties
JChem
Acid pKa
13.834757
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
7.3970466
LogD (pH = 7.4)
8.662827
Log P
8.7737
Molar Refractivity
134.969
Polarizability
52.044235
Polar Surface Area
21.7
Rotatable Bonds
5
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
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
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Bioactivity
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