Molecule

ID:91942

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₃NO₆
Molecular Mass
277.31412
Exact Mass
277.15253746
Charge
0
InChI
InChI=1S/C12H23NO6/c14-7-8-11(18)12(19)9(15)6-13(8)5-3-1-2-4-10(16)17/h8-9,11-12,14-15,18-19H,1-7H2,(H,16,17)/t8-,9+,11-,12-/m0/s1
InChIKey
KTNVTDIFZTZBJY-QCMRWSPLSA-N
Canonic Smiles
OC[C@@H]1N(CCCCCC(=O)O)C[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
N1([C@H]([C@@H]([C@@H](O)[C@@H](C1)O)O)CO)CCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.932996
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.3429475
LogD (pH = 7.4)
-4.3677692
Log P
-4.3373756
Molar Refractivity
66.6101
Polarizability
26.771713
Polar Surface Area
121.46
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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