Molecule

ID:2596

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₂
Molecular Mass
171.23678
Exact Mass
171.12592879
Charge
0
InChI
InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1
InChIKey
ORQXBVXKBGUSBA-QMMMGPOBSA-N
Canonic Smiles
N[C@H](C(=O)O)CC1CCCCC1
Isomeric Smiles
N[C@@H](CC1CCCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.726797
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.71665645
LogD (pH = 7.4)
-0.7191328
Log P
-0.71632624
Molar Refractivity
46.1717
Polarizability
18.621471
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.51
LOG S
-1.83
Solubility (Water)
2.52e+00 g/l
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