Molecule

ID:131242

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇BrClNO₂
Molecular Mass
370.66868
Exact Mass
369.01311847
Charge
0
InChI
InChI=1S/C16H16ClNO2.BrH/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20;/h1-5,8,13,18-20H,6-7,9H2;1H/t13-;/m1./s1
InChIKey
RMIJGBMRNYUZRG-BTQNPOSSSA-N
Canonic Smiles
Oc1c(O)cc2c(c1Cl)CCNC[C@@H]2c1ccccc1.Br
Isomeric Smiles
c1ccc(cc1)[C@H]1CNCCc2c1cc(c(c2Cl)O)O.Br
Calculated Properties
JChem
Acid pKa
8.121014
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.26194495
LogD (pH = 7.4)
1.5638976
Log P
2.2646222
Molar Refractivity
80.7038
Polarizability
31.021591
Polar Surface Area
52.49
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