Molecule

ID:3688

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅NO₂
Molecular Mass
145.1995
Exact Mass
145.11027873
Charge
0
InChI
InChI=1S/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1
InChIKey
ARSWQPLPYROOBG-ZETCQYMHSA-N
Canonic Smiles
CC(CC(C(=O)O)(N)C)C
Isomeric Smiles
CC(C)CC(C)(N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8109345
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1543719
LogD (pH = 7.4)
-1.1554016
Log P
-1.1539165
Molar Refractivity
38.8842
Polarizability
15.66981
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.45
LOG S
-0.69
Solubility (Water)
2.98e+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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