Molecule

ID:25645

General Information
Structure
Molecular Formula
C₁₅H₉BrN₂O₂
Molecular Mass
329.14816
Exact Mass
327.98473954
Charge
0
InChI
InChI=1S/C15H9BrN2O2/c16-10-1-2-13-11(7-10)12(15(19)20)8-14(18-13)9-3-5-17-6-4-9/h1-8H,(H,19,20)
InChIKey
PQSWWAOGYQHXAJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cc(n2)c1ccncc1)C(=O)O
Isomeric Smiles
c1(c2c(nc(c1)c1ccncc1)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4046273
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5210668
LogD (pH = 7.4)
0.053445086
Log P
2.532371
Molar Refractivity
77.4656
Polarizability
31.994709
Polar Surface Area
63.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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