Molecule

ID:2289

General Information
Structure
Molecular Formula
C₁₃H₁₈BClN₂O₅
Molecular Mass
328.55642
Exact Mass
328.09972977
Charge
0
InChI
InChI=1S/C13H18BClN2O5/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21)22-7-11(16)13(19)20/h2-5,11-12,21H,6-7,16H2,1H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKey
SYOBDAQMODZRCT-NWDGAFQWSA-N
Canonic Smiles
OB([C@@H](Cc1ccc(cc1)Cl)NC(=O)C)OC[C@@H](C(=O)O)N
Isomeric Smiles
CC(=O)N[C@H](Cc1ccc(Cl)cc1)B(O)OC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7144516
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.2627031
LogD (pH = 7.4)
-1.2865916
Log P
-1.2626036
Molar Refractivity
75.4849
Polarizability
31.727911
Polar Surface Area
121.88
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.79
LOG S
-3.15
Solubility (Water)
2.58e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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