Molecule

ID:61416

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)
InChIKey
BNQPROAXWQCNKO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(N)cccc1Br
Isomeric Smiles
C(=O)(c1c(cccc1N)Br)O
Calculated Properties
JChem
Acid pKa
4.139309
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6380799
LogD (pH = 7.4)
-0.97661567
Log P
2.2206554
Molar Refractivity
45.6374
Polarizability
16.780079
Polar Surface Area
63.32
Rotatable Bonds
1
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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