Molecule

ID:1992

General Information
Structure
Molecular Formula
C₂₆H₂₁N₃O₅
Molecular Mass
455.46204
Exact Mass
455.14812079
Charge
0
InChI
InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)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
HOSWCJDTHOAORT-AREMUKBSSA-N
Canonic Smiles
OO[C@@]1(Cc2ccc(cc2)O)N=c2n(C1=O)cc(nc2Cc1ccccc1)c1ccc(cc1)O
Isomeric Smiles
OO[C@@]1(Cc2ccc(O)cc2)N=c2n(cc(nc2Cc2ccccc2)c2ccc(O)cc2)C1=O
Calculated Properties
JChem
Acid pKa
8.948862
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
4.618343
LogD (pH = 7.4)
4.611047
Log P
4.6232033
Molar Refractivity
125.5143
Polarizability
47.80295
Polar Surface Area
114.95
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.66
LOG S
-4.45
Solubility (Water)
1.60e-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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