Molecule

ID:1949

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₁N₃O₄
Molecular Mass
439.46264
Exact Mass
439.15320617
Charge
0
InChI
InChI=1S/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m1/s1
InChIKey
ULLMMKZQNNBLRN-AREMUKBSSA-N
Canonic Smiles
Oc1ccc(cc1)C[C@]1(O)N=c2n(C1=O)cc(nc2Cc1ccccc1)c1ccc(cc1)O
Isomeric Smiles
Oc1ccc(C[C@]2(O)N=c3n(cc(nc3Cc3ccccc3)c3ccc(O)cc3)C2=O)cc1
Calculated Properties
JChem
Acid pKa
8.930166
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
4.16826
LogD (pH = 7.4)
4.1611633
Log P
4.1738677
Molar Refractivity
124.1641
Polarizability
47.101646
Polar Surface Area
105.72
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.58
LOG S
-4.48
Solubility (Water)
1.47e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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