Molecule

ID:128149

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₄
Molecular Mass
287.31048
Exact Mass
287.11575803
Charge
0
InChI
InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1
InChIKey
XGVJWXAYKUHDOO-DANNLKNASA-N
Canonic Smiles
O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3
Isomeric Smiles
O1c2c(OC1)cc1c(c2)[C@H]2[C@@H]3N(C1)CCC3=C[C@H](O)[C@H]2O
Calculated Properties
JChem
Acid pKa
13.459855
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.21449
LogD (pH = 7.4)
-0.46332246
Log P
0.16233382
Molar Refractivity
76.1816
Polarizability
29.64153
Polar Surface Area
62.16
Rotatable Bonds
0
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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