Molecule

ID:1773

General Information
Structure
Molecular Formula
C₂₆H₂₂BrN₃O₄
Molecular Mass
520.37458
Exact Mass
519.0793682
Charge
0
InChI
InChI=1S/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26+/m0/s1
InChIKey
UCEOLAINXJPTDK-BKMJKUGQSA-N
Canonic Smiles
OO[C@@]1(Cc2ccc(cc2)Br)N=C2N(C1=O)C=C(N[C@H]2Cc1ccccc1)c1ccc(cc1)O
Isomeric Smiles
OO[C@@]1(Cc2ccc(Br)cc2)N=C2[C@H](Cc3ccccc3)NC(=CN2C1=O)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.499273
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
5.0473027
LogD (pH = 7.4)
5.065459
Log P
5.069165
Molar Refractivity
131.3817
Polarizability
50.277294
Polar Surface Area
94.39
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.26
LOG S
-4.73
Solubility (Water)
9.62e-03 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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