Molecule

ID:38957

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈ClNO₄
Molecular Mass
299.75002
Exact Mass
299.09243574
Charge
0
InChI
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey
RCZHBTHQISEPPP-LLVKDONJSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1cccc(c1)Cl
Isomeric Smiles
c1c(cc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
3.8247204
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4954337
LogD (pH = 7.4)
-0.07709869
Log P
3.173757
Molar Refractivity
74.7941
Polarizability
29.41421
Polar Surface Area
75.63
Rotatable Bonds
6
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