Molecule

ID:32618

General Information
Structure
MolImage
Molecular Formula
C₇H₉BN₂O₄
Molecular Mass
195.96836
Exact Mass
196.06553718
Charge
0
InChI
InChI=1S/C7H9BN2O4/c1-4-6(10(13)14)3-2-5(9)7(4)8(11)12/h2-3,11-12H,9H2,1H3
InChIKey
CPWHORJSGSHNOX-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(N)ccc(c1C)[N+](=O)[O-])O
Isomeric Smiles
c1(c(ccc(c1C)[N+](=O)[O-])N)B(O)O
Calculated Properties
JChem
Acid pKa
8.665326
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.2771038
LogD (pH = 7.4)
1.2545633
Log P
1.2774
Molar Refractivity
47.6698
Polarizability
18.386215
Polar Surface Area
112.3
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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