Molecule

ID:61473

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇N₃O
Molecular Mass
171.24008
Exact Mass
171.13716218
Charge
0
InChI
InChI=1S/C8H17N3O/c1-8(12)11-6-4-10(3-2-9)5-7-11/h2-7,9H2,1H3
InChIKey
IEXLKUJTTDIYQW-UHFFFAOYSA-N
Canonic Smiles
NCCN1CCN(CC1)C(=O)C
Isomeric Smiles
N1(CCN(CC1)CCN)C(=O)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-4.641501
LogD (pH = 7.4)
-3.4761634
Log P
-1.5328004
Molar Refractivity
48.2592
Polarizability
18.999018
Polar Surface Area
49.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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