Molecule

ID:130370

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁NO₄
Molecular Mass
315.36364
Exact Mass
315.14705816
Charge
0
InChI
InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
InChIKey
BRUQQQPBMZOVGD-XFKAJCMBSA-N
Canonic Smiles
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CCC1=O)C
Isomeric Smiles
O=C1[C@@H]2Oc3c4c(ccc3OC)C[C@H]3N(CC[C@@]24[C@@]3(O)CC1)C
Calculated Properties
JChem
Acid pKa
13.562788
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6110451
LogD (pH = 7.4)
0.16306217
Log P
1.0348654
Molar Refractivity
84.0418
Polarizability
33.020885
Polar Surface Area
59.0
Rotatable Bonds
1
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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