Molecule

ID:4131

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄BrN₃O₃
Molecular Mass
388.21536
Exact Mass
387.02185332
Charge
0
InChI
InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)
InChIKey
VIZNZQTZRMTYPZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(Br)c(c(c1)c1cc2c([nH]1)ccc(c2)C(=N)N)O
Isomeric Smiles
NC(=N)c1ccc2[nH]c(cc2c1)c1cc(CC(=O)O)cc(Br)c1O
Calculated Properties
JChem
Acid pKa
3.4407372
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
1.0129013
LogD (pH = 7.4)
0.8747136
Log P
1.0104486
Molar Refractivity
104.742
Polarizability
37.65825
Polar Surface Area
123.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.0
LOG S
-4.93
Solubility (Water)
5.33e-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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