Molecule
ID:35230
General Information
Molecular Formula
C₁₇H₂₁NO₄
Molecular Mass
303.35294
Exact Mass
303.14705816
Charge
0
InChI
InChI=1S/C17H21NO4/c1-12-15(17(19)20)11-16(18(12)9-4-10-21-2)13-5-7-14(22-3)8-6-13/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)
InChIKey
DMNKUORASIRBQR-UHFFFAOYSA-N
Canonic Smiles
COCCCn1c(cc(c1C)C(=O)O)c1ccc(cc1)OC
Isomeric Smiles
c1(c(n(c(c1)c1ccc(cc1)OC)CCCOC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3802614
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4500529
LogD (pH = 7.4)
-0.851331
Log P
2.5564897
Molar Refractivity
85.5052
Polarizability
33.555992
Polar Surface Area
60.69
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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