Molecule

ID:91635

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂BClN₂O₃
Molecular Mass
300.58938
Exact Mass
300.14120065
Charge
0
InChI
InChI=1S/C13H21BN2O3.ClH/c1-3-16(4-2)9-8-15-13(17)11-6-5-7-12(10-11)14(18)19;/h5-7,10,18-19H,3-4,8-9H2,1-2H3,(H,15,17);1H
InChIKey
CXICYVWYLASJEJ-UHFFFAOYSA-N
Canonic Smiles
CCN(CCNC(=O)c1cccc(c1)B(O)O)CC.Cl
Isomeric Smiles
B(c1cc(ccc1)C(=O)NCCN(CC)CC)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.473307
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.143594
LogD (pH = 7.4)
-0.45204064
Log P
0.363827
Molar Refractivity
72.0949
Polarizability
28.939978
Polar Surface Area
72.8
Rotatable Bonds
7
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