Molecule

ID:4978

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆Br₂N₂O₂
Molecular Mass
440.12914
Exact Mass
437.95785176
Charge
0
InChI
InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
InChIKey
FELUFXCUIYHAPB-INIZCTEOSA-N
Canonic Smiles
Cc1ccc(c(c1)N[C@@H](c1c(Br)cccc1Br)C(=O)N)C(=O)C
Isomeric Smiles
c1(C(=O)C)ccc(C)cc1N[C@H](C(=O)N)c1c(Br)cccc1Br
Calculated Properties
JChem
Acid pKa
12.161314
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.312068
LogD (pH = 7.4)
4.3120613
Log P
4.312068
Molar Refractivity
99.2061
Polarizability
37.12329
Polar Surface Area
72.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.21
LOG S
-5.62
Solubility (Water)
1.04e-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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