Molecule

ID:4751

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉Br₃N₂O₃
Molecular Mass
492.94486
Exact Mass
489.81632816
Charge
0
InChI
InChI=1S/C14H9Br3N2O3/c15-9-3-1-7(2-4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+
InChIKey
HKNUDJDAVYPTGD-NGYBGAFCSA-N
Canonic Smiles
Brc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O
Isomeric Smiles
c1cc(Br)ccc1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
Calculated Properties
JChem
Acid pKa
6.4415307
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.6154656
LogD (pH = 7.4)
3.5899384
Log P
4.662262
Molar Refractivity
95.0657
Polarizability
35.524075
Polar Surface Area
81.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.95
LOG S
-4.73
Solubility (Water)
9.12e-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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