Molecule
ID:39251
General Information
Molecular Formula
C₂₇H₂₂N₂O₄
Molecular Mass
438.47458
Exact Mass
438.15795719
Charge
0
InChI
InChI=1S/C27H22N2O4/c30-26(31)25-13-21-20-11-5-6-12-23(20)28-24(21)14-29(25)27(32)33-15-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22,25,28H,13-15H2,(H,30,31)/t25-/m1/s1
InChIKey
IHHULIKSMJSELI-RUZDIDTESA-N
Canonic Smiles
OC(=O)[C@H]1Cc2c(CN1C(=O)OCC1c3ccccc3c3c1cccc3)[nH]c1c2cccc1
Isomeric Smiles
c1ccc2c(c1)c1c([nH]2)CN([C@H](C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8616207
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0526025
LogD (pH = 7.4)
1.4623135
Log P
4.69531
Molar Refractivity
123.6114
Polarizability
49.92656
Polar Surface Area
82.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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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