Molecule

ID:80375

General Information
Structure
Molecular Formula
C₉H₇Br₂NO₄
Molecular Mass
352.96418
Exact Mass
350.87418171
Charge
0
InChI
InChI=1S/C9H7Br2NO4/c10-7(8(11)9(13)14)5-1-3-6(4-2-5)12(15)16/h1-4,7-8H,(H,13,14)
InChIKey
FZSNEPIHJADWSK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(c1ccc(cc1)[N+](=O)[O-])Br)Br
Isomeric Smiles
[N+](=O)(c1ccc(cc1)C(C(C(=O)O)Br)Br)[O-]
Calculated Properties
JChem
Acid pKa
1.8963784
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.02161711
LogD (pH = 7.4)
-0.23922488
Log P
3.285659
Molar Refractivity
64.06
Polarizability
24.309952
Polar Surface Area
83.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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