Molecule

ID:4603

General Information
Structure
Molecular Formula
C₁₈H₁₂Br₂N₂O₃
Molecular Mass
464.10748
Exact Mass
461.92146625
Charge
0
InChI
InChI=1S/C18H12Br2N2O3/c19-14-8-13(16(23)15(20)17(14)24)9-21-22-18(25)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,23-24H,(H,22,25)/b21-9+
InChIKey
LVLHTGJPIBVDTM-ZVBGSRNCSA-N
Canonic Smiles
O=C(c1ccc2c(c1)cccc2)N/N=C/c1cc(Br)c(c(c1O)Br)O
Isomeric Smiles
c1c2ccccc2ccc1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
Calculated Properties
JChem
Acid pKa
6.4415503
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.8361897
LogD (pH = 7.4)
3.8108158
Log P
4.882986
Molar Refractivity
103.8931
Polarizability
39.655216
Polar Surface Area
81.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.32
LOG S
-5.0
Solubility (Water)
4.63e-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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