Molecule

ID:39244

General Information
Structure
Molecular Formula
C₂₆H₂₁ClN₂O₄
Molecular Mass
460.90894
Exact Mass
460.11898484
Charge
0
InChI
InChI=1S/C26H21ClN2O4/c27-16-9-10-17-15(13-28-23(17)12-16)11-24(25(30)31)29-26(32)33-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22,24,28H,11,14H2,(H,29,32)(H,30,31)/t24-/m1/s1
InChIKey
FDXGPPBWOOAVEL-XMMPIXPASA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1c[nH]c2c1ccc(c2)Cl)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(cc2c(c1)c(c[nH]2)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl
Calculated Properties
JChem
Acid pKa
3.91053
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.808903
LogD (pH = 7.4)
2.1963308
Log P
5.40445
Molar Refractivity
125.0874
Polarizability
50.65887
Polar Surface Area
91.42
Rotatable Bonds
7
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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