Molecule

ID:132711

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₈
Molecular Mass
317.29186
Exact Mass
317.11106657
Charge
0
InChI
InChI=1S/C8H11NO3.C5H8O5/c9-4-8(12)5-1-2-6(10)7(11)3-5;1-2(4(7)8)3(6)5(9)10/h1-3,8,10-12H,4,9H2;2-3,6H,1H3,(H,7,8)(H,9,10)/t;2-,3-/m.1/s1
InChIKey
PDZZSMDCBWCGRN-GEHKUQKJSA-N
Canonic Smiles
OC(=O)[C@@H]([C@H](C(=O)O)C)O.NCC(c1ccc(c(c1)O)O)O
Isomeric Smiles
C[C@H]([C@H](C(=O)O)O)C(=O)O.c1cc(c(cc1C(CN)O)O)O
Calculated Properties
JChem
Acid pKa
9.500885
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-3.0654356
LogD (pH = 7.4)
-1.8244592
Log P
-0.6835134
Molar Refractivity
44.4557
Polarizability
17.37873
Polar Surface Area
86.71
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation