Molecule

ID:12820

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₄
Molecular Mass
351.39574
Exact Mass
351.14705816
Charge
0
InChI
InChI=1S/C21H21NO4/c1-25-18-8-4-7-15(20(18)26-2)19-14-6-3-5-13(14)16-11-12(21(23)24)9-10-17(16)22-19/h3-5,7-11,13-14,19,22H,6H2,1-2H3,(H,23,24)
InChIKey
RUAQYBVHQRICNV-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)cccc1C1Nc2ccc(cc2C2C1CC=C2)C(=O)O
Isomeric Smiles
c12c(ccc(c1)C(=O)O)NC(C1C2C=CC1)c1cccc(c1OC)OC
Calculated Properties
JChem
Acid pKa
4.6831617
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.4485247
LogD (pH = 7.4)
0.670896
Log P
3.3278747
Molar Refractivity
101.5634
Polarizability
37.766342
Polar Surface Area
67.79
Rotatable Bonds
4
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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