Molecule

ID:1716

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆N₂O
Molecular Mass
144.21474
Exact Mass
144.12626314
Charge
0
InChI
InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1
InChIKey
BPKJNEIOHOEWLO-RXMQYKEDSA-N
Canonic Smiles
CNC(=O)[C@H](C(C)(C)C)N
Isomeric Smiles
CNC(=O)[C@@H](N)C(C)(C)C
Calculated Properties
JChem
Acid pKa
16.280014
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.4556408
LogD (pH = 7.4)
-0.7885602
Log P
0.10351821
Molar Refractivity
40.6099
Polarizability
16.35698
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.04
LOG S
-0.29
Solubility (Water)
7.33e+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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