Molecule

ID:380

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
O1[C@@H]2[C@]34[C@](O)([C@H](N(CC3)C)Cc3c4c1c(OC)cc3)CCC2=O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.07
LogD (pH = 5.5)
-1.82
Log P
1.03
Rotatable Bonds
1
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
8.47
Polar Surface Area
59.00
Polarizability
32.72
Molar Refractivity
84.04
LOG S
-1.74
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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