Molecule

ID:5441

General Information
Structure
Molecular Formula
C₁₅H₂₃NO₃
Molecular Mass
265.34802
Exact Mass
265.1677936
Charge
0
InChI
InChI=1S/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/t13-,14-,15-/m1/s1
InChIKey
NKARZGURZMIRMA-RBSFLKMASA-N
Canonic Smiles
OC[C@H]1CN(CCCc2ccccc2)C[C@H]([C@@H]1O)O
Isomeric Smiles
c1ccccc1CCCN1C[C@@H]([C@H]([C@@H](C1)O)O)CO
Calculated Properties
JChem
Acid pKa
13.512046
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.4363692
LogD (pH = 7.4)
-0.7270509
Log P
0.57936144
Molar Refractivity
74.7624
Polarizability
29.48095
Polar Surface Area
63.93
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.85
LOG S
-1.41
Solubility (Water)
1.03e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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