Molecule

ID:71504

General Information
Structure
Molecular Formula
C₁₆H₁₃Br₂NO₄
Molecular Mass
443.08672
Exact Mass
440.9211319
Charge
0
InChI
InChI=1S/C16H13Br2NO4/c17-12-8-5-9(13(12)18)11-10(8)14(20)19(15(11)21)7-3-1-6(2-4-7)16(22)23/h1-4,8-13H,5H2,(H,22,23)
InChIKey
KXHQMAGGCJSUCQ-UHFFFAOYSA-N
Canonic Smiles
BrC1C2CC(C1Br)C1C2C(=O)N(C1=O)c1ccc(cc1)C(=O)O
Isomeric Smiles
c1c(C(=O)O)ccc(c1)N1C(=O)C2C(C1=O)C1C(C(C2C1)Br)Br
Calculated Properties
JChem
Acid pKa
4.0316906
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.018247
LogD (pH = 7.4)
-0.64328176
Log P
2.497333
Molar Refractivity
88.4007
Polarizability
34.150505
Polar Surface Area
74.68
Rotatable Bonds
2
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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