Molecule

ID:51545

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BNO₄
Molecular Mass
263.09732
Exact Mass
263.13288846
Charge
0
InChI
InChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)9-5-6-15-11-10(9)16-7-8-17-11/h5-6H,7-8H2,1-4H3
InChIKey
HSIMPSRXFOCKQV-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccnc2c1OCCO2
Isomeric Smiles
c1cnc2c(c1B1OC(C(O1)(C)C)(C)C)OCCO2
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.6038964
LogD (pH = 7.4)
2.6039
Log P
2.6039
Molar Refractivity
64.8271
Polarizability
27.436916
Polar Surface Area
49.81
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
References
Bioactivity
Navigation