Molecule
ID:119460
General Information
Molecular Formula
C₁₈H₁₇NO₆
Molecular Mass
343.33068
Exact Mass
343.10558727
Charge
0
InChI
InChI=1S/C18H17NO6/c1-8-10(20)7-9(11-3-2-6-24-11)19-15(8)18-5-4-12(25-18)13(17(22)23)14(18)16(19)21/h2-6,8-9,12-15H,7H2,1H3,(H,22,23)/t8?,9?,12-,13?,14?,15?,18+/m1/s1
InChIKey
RQULTYIEQUNDLH-NYCIJULGSA-N
Canonic Smiles
O=C1CC(c2ccco2)N2C(C1C)[C@@]13C=C[C@H](O1)C(C3C2=O)C(=O)O
Isomeric Smiles
N12C(=O)C3[C@@]4(C1C(C(=O)CC2c1occc1)C)O[C@H](C3C(=O)O)C=C4
Calculated Properties
JChem
Acid pKa
4.263236
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.67329884
LogD (pH = 7.4)
-2.4037178
Log P
0.5857325
Molar Refractivity
83.3453
Polarizability
32.458717
Polar Surface Area
97.05
Rotatable Bonds
2
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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