Molecule

ID:118999

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClNO₄
Molecular Mass
323.77142
Exact Mass
323.09243574
Charge
0
InChI
InChI=1S/C16H17NO4.ClH/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19;/h3-5,11,14-16,18-19H,1-2,6-7H2;1H/t11-,14-,15+,16+;/m0./s1
InChIKey
VUVNTYCHKZBOMV-NVJKKXITSA-N
Canonic Smiles
O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3.Cl
Isomeric Smiles
[C@H]12c3c(CN4[C@@H]1C(=C[C@@H]([C@H]2O)O)CC4)cc1c(c3)OCO1.Cl
Calculated Properties
JChem
Acid pKa
13.459855
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.21449
LogD (pH = 7.4)
-0.46332246
Log P
0.16233382
Molar Refractivity
76.1816
Polarizability
29.64153
Polar Surface Area
62.16
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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