Molecule

ID:4604

General Information
Structure
Molecular Formula
C₁₄H₉Br₂ClN₂O₃
Molecular Mass
448.49386
Exact Mass
445.86684384
Charge
0
InChI
InChI=1S/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+
InChIKey
ZDMUFSJTENTNDA-NGYBGAFCSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O
Isomeric Smiles
c1cc(Cl)ccc1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
Calculated Properties
JChem
Acid pKa
6.4415264
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.4507575
LogD (pH = 7.4)
3.4251957
Log P
4.497554
Molar Refractivity
92.2477
Polarizability
34.413784
Polar Surface Area
81.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.0
LOG S
-4.64
Solubility (Water)
1.02e-02 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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