Molecule

ID:4439

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₂
Molecular Mass
233.30616
Exact Mass
233.14157885
Charge
0
InChI
InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1
InChIKey
DUGOZIWVEXMGBE-CHWSQXEVSA-N
Canonic Smiles
COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
Isomeric Smiles
O(C(=O)[C@@H]([C@@H]1NCCCC1)c1ccccc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8258359
LogD (pH = 7.4)
0.5692904
Log P
2.254935
Molar Refractivity
66.7282
Polarizability
26.621723
Polar Surface Area
38.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.47
LOG S
-3.11
Solubility (Water)
1.82e-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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