Molecule

ID:13313

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁NO₇
Molecular Mass
315.31904
Exact Mass
315.13180202
Charge
0
InChI
InChI=1S/C12H19NO3.C2H2O4/c1-9(14)7-13-8-10-4-5-11(15-2)12(6-10)16-3;3-1(4)2(5)6/h4-6,9,13-14H,7-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKey
VWQOGUGTNDFHPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COc1cc(CNCC(O)C)ccc1OC
Isomeric Smiles
c1c(c(cc(c1)CNCC(C)O)OC)OC.O=C(O)C(=O)O
Calculated Properties
JChem
Acid pKa
15.296033
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1413717
LogD (pH = 7.4)
-0.7532258
Log P
0.9427251
Molar Refractivity
62.9435
Polarizability
24.872057
Polar Surface Area
50.72
Rotatable Bonds
7
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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