Molecule

ID:18776

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₂
Molecular Mass
254.7127
Exact Mass
254.08220541
Charge
0
InChI
InChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H/t10-;/m0./s1
InChIKey
XNFNGGQRDXFYMM-PPHPATTJSA-N
Canonic Smiles
COC(=O)[C@H](Cc1c[nH]c2c1cccc2)N.Cl
Isomeric Smiles
c1(c[nH]c2c1cccc2)C[C@@H](C(=O)OC)N.Cl
Calculated Properties
JChem
Acid pKa
16.14567
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.10108825
LogD (pH = 7.4)
1.1988137
Log P
1.3222711
Molar Refractivity
60.9719
Polarizability
25.196924
Polar Surface Area
68.11
Rotatable Bonds
4
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