Molecule

ID:4750

General Information
Structure
Molecular Formula
C₁₈H₁₈Br₂N₂O₃
Molecular Mass
470.15512
Exact Mass
467.96841645
Charge
0
InChI
InChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+
InChIKey
FVJUELRQTOWYRY-ZVBGSRNCSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(C)(C)C)N/N=C/c1cc(Br)c(c(c1O)Br)O
Isomeric Smiles
CC(C)(C)c1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
Calculated Properties
JChem
Acid pKa
6.4415565
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
5.3917694
LogD (pH = 7.4)
4.366444
Log P
5.4385657
Molar Refractivity
106.1088
Polarizability
39.559822
Polar Surface Area
81.92
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.7
LOG S
-5.31
Solubility (Water)
2.28e-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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