Molecule

ID:129419

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁NO₄
Molecular Mass
327.37434
Exact Mass
327.14705816
Charge
0
InChI
InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
InChIKey
KNWVMRVOBAFFMH-HNNXBMFYSA-N
Canonic Smiles
COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC
Isomeric Smiles
Oc1c2c(ccc1OC)C[C@H]1c3c(cc(OC)c(O)c3)CCN1C2
Calculated Properties
JChem
LogD (pH = 7.4)
2.82
LogD (pH = 5.5)
2.09
Log P
2.86
Rotatable Bonds
2
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
6.19
Polar Surface Area
62.16
Polarizability
36.11
Molar Refractivity
92.39
LOG S
-2.11
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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