Molecule

ID:118974

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈ClNO₄
Molecular Mass
311.76072
Exact Mass
311.09243574
Charge
0
InChI
InChI=1S/C15H17NO4.ClH/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12;/h3-6,12,17-18H,7-8H2,1-2H3;1H
InChIKey
RXEZZEQFUKBJHI-UHFFFAOYSA-N
Canonic Smiles
COc1c2CC(Oc2nc2c1cccc2)C(CO)(O)C.Cl
Isomeric Smiles
c12c(nc3c(c1OC)cccc3)OC(C2)C(O)(CO)C.Cl
Calculated Properties
JChem
Acid pKa
13.235051
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4551188
LogD (pH = 7.4)
1.4696219
Log P
1.4698107
Molar Refractivity
73.092
Polarizability
29.774225
Polar Surface Area
71.81
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