Molecule

ID:3900

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₂
Molecular Mass
236.3101
Exact Mass
236.15247789
Charge
0
InChI
InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKey
RXWNCPQKMXQDHN-LBPRGKRZSA-N
Canonic Smiles
CC(NCc1ccc(cc1)C[C@@H](C(=O)O)N)C
Isomeric Smiles
CC(C)NCc1ccc(C[C@H](N)C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
2.2723067
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-4.0142536
LogD (pH = 7.4)
-2.8636873
Log P
-1.3063648
Molar Refractivity
67.5317
Polarizability
26.775883
Polar Surface Area
75.35
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.23
LOG S
-3.09
Solubility (Water)
1.92e-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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