Molecule

ID:5186

General Information
Structure
MolImage
Molecular Formula
C₁₆H₃₁NO₃
Molecular Mass
285.42224
Exact Mass
285.23039386
Charge
0
InChI
InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1
InChIKey
INCRGCAIRMMQQJ-ILXRZTDVSA-N
Canonic Smiles
CC(C[C@@H](C(=O)O)C[C@@H]([C@H](CC1CCCCC1)N)O)C
Isomeric Smiles
N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](CC(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.555471
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.70699537
LogD (pH = 7.4)
0.74357784
Log P
0.74362713
Molar Refractivity
79.8386
Polarizability
32.126534
Polar Surface Area
83.55
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.27
LOG S
-3.16
Solubility (Water)
1.98e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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