Molecule

ID:70639

General Information
Structure
MolImage
Molecular Formula
C₅H₈BClN₂O₂
Molecular Mass
174.39322
Exact Mass
174.03673559
Charge
0
InChI
InChI=1S/C5H7BN2O2.ClH/c7-5-1-4(6(9)10)2-8-3-5;/h1-3,9-10H,7H2;1H
InChIKey
FFNXDGUUZKYZGR-UHFFFAOYSA-N
Canonic Smiles
OB(c1cncc(c1)N)O.Cl
Isomeric Smiles
c1c(cc(cn1)N)B(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.413641
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.48330197
LogD (pH = 7.4)
-0.49570736
Log P
-0.4553
Molar Refractivity
33.147
Polarizability
13.795612
Polar Surface Area
79.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation