Molecule

ID:122821

General Information
Structure
MolImage
Molecular Formula
C₉H₂₀N₂O
Molecular Mass
172.2679
Exact Mass
172.15756327
Charge
0
InChI
InChI=1S/C9H20N2O/c1-9(2)7-8(3-6-12-9)11-5-4-10/h8,11H,3-7,10H2,1-2H3
InChIKey
PLININLXCGRHGM-UHFFFAOYSA-N
Canonic Smiles
NCCNC1CCOC(C1)(C)C
Isomeric Smiles
C1(OCCC(C1)NCCN)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-5.2326193
LogD (pH = 7.4)
-3.168146
Log P
-0.3315245
Molar Refractivity
50.1757
Polarizability
20.324642
Polar Surface Area
47.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
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References
Bioactivity
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