Molecule

ID:110306

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₂O
Molecular Mass
170.25202
Exact Mass
170.14191321
Charge
0
InChI
InChI=1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)
InChIKey
GDFCSMCGLZFNFY-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNC(=O)C(=C)C)C
Isomeric Smiles
CN(C)CCCNC(=O)C(=C)C
Calculated Properties
JChem
Acid pKa
16.432442
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.900015
LogD (pH = 7.4)
-1.4688107
Log P
0.4238355
Molar Refractivity
51.2519
Polarizability
19.800343
Polar Surface Area
32.34
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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