Molecule

ID:132749

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃O
Molecular Mass
239.70136
Exact Mass
239.08253976
Charge
0
InChI
InChI=1S/C11H13N3O.ClH/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10;/h1-4,6,9,14H,5,12H2,(H2,13,15);1H/t9-;/m0./s1
InChIKey
WOBDANBSEWOYKN-FVGYRXGTSA-N
Canonic Smiles
NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N.Cl
Isomeric Smiles
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N)N.Cl
Calculated Properties
JChem
Acid pKa
15.949795
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-1.994071
LogD (pH = 7.4)
-0.2996021
Log P
0.36943445
Molar Refractivity
58.025
Polarizability
23.807716
Polar Surface Area
84.9
Rotatable Bonds
3
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