Molecule

ID:3630

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrN₃O₄
Molecular Mass
278.06012
Exact Mass
276.96981775
Charge
0
InChI
InChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
InChIKey
AEKIJKSVXKWGRJ-BYPYZUCNSA-N
Canonic Smiles
OC(=O)[C@H](Cn1cc(Br)c(=O)[nH]c1=O)N
Isomeric Smiles
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.0056188
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.1770551
LogD (pH = 7.4)
-3.2882628
Log P
-3.1759186
Molar Refractivity
52.255
Polarizability
20.36204
Polar Surface Area
112.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.8
LOG S
-1.91
Solubility (Water)
3.41e+00 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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