Molecule

ID:67337

General Information
Structure
Molecular Formula
C₁₁H₁₆ClNO₃
Molecular Mass
245.70264
Exact Mass
245.08187106
Charge
0
InChI
InChI=1S/C11H13NO2.ClH.H2O/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2;;/h5-7H,3-4H2,1-2H3;1H;1H2
InChIKey
JIADTTZNFVBJJD-UHFFFAOYSA-N
Canonic Smiles
COc1cc2C=NCCc2cc1OC.O.Cl
Isomeric Smiles
C1=NCCc2cc(c(cc12)OC)OC.Cl.O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5218308
LogD (pH = 7.4)
1.5836949
Log P
1.6466317
Molar Refractivity
55.8318
Polarizability
20.79615
Polar Surface Area
30.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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