Molecule

ID:126661

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁NO₄
Molecular Mass
315.36364
Exact Mass
315.14705816
Charge
0
InChI
InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19-/m0/s1
InChIKey
BDLSDHWCOJPHIE-KFUGMXNISA-N
Canonic Smiles
COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@+]([C@H](C2)[C@@H]4C=C[C@@H]1O)([O-])C
Isomeric Smiles
[O-][N@@+]1([C@@H]2Cc3c4c(O[C@@H]5[C@]4([C@H]2C=C[C@@H]5O)CC1)c(OC)cc3)C
Calculated Properties
JChem
Acid pKa
13.782468
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.21843928
LogD (pH = 7.4)
0.2185742
Log P
0.2185761
Molar Refractivity
86.6496
Polarizability
32.91707
Polar Surface Area
65.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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