Molecule

ID:70495

General Information
Structure
Molecular Formula
C₁₈H₂₁NO₄
Molecular Mass
315.36364
Exact Mass
315.14705816
Charge
0
InChI
InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1
InChIKey
YMNCVRSYJBNGLD-KURKYZTESA-N
Canonic Smiles
COC1=C[C@]23[C@@H]([C@@H]1O)c1cc4OCOc4cc1CCN3CCC2
Isomeric Smiles
N12[C@@]3([C@H](c4c(CC1)cc1c(c4)OCO1)[C@@H](C(=C3)OC)O)CCC2
Calculated Properties
JChem
Acid pKa
13.51283
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.2385192
LogD (pH = 7.4)
-0.80307955
Log P
1.0830482
Molar Refractivity
86.4978
Polarizability
33.31152
Polar Surface Area
51.16
Rotatable Bonds
1
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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