Molecule

ID:71228

General Information
Structure
Molecular Formula
C₇H₁₅NO₄
Molecular Mass
177.1983
Exact Mass
177.10010797
Charge
0
InChI
InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1
InChIKey
AAKDPDFZMNYDLR-XZBKPIIZSA-N
Canonic Smiles
OC[C@H]1N(C)C[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
N1([C@@H]([C@H]([C@@H]([C@H](C1)O)O)O)CO)C
Calculated Properties
JChem
Acid pKa
12.902485
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-4.7624073
LogD (pH = 7.4)
-3.035791
Log P
-2.5026953
Molar Refractivity
41.8691
Polarizability
17.006718
Polar Surface Area
84.16
Rotatable Bonds
1
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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