Molecule

ID:117724

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₂
Molecular Mass
223.27158
Exact Mass
223.1320768
Charge
0
InChI
InChI=1S/C11H17N3O2/c12-3-4-13-5-7-14(8-6-13)11(15)10-2-1-9-16-10/h1-2,9H,3-8,12H2
InChIKey
MYDVLUCVPFIHHZ-UHFFFAOYSA-N
Canonic Smiles
NCCN1CCN(CC1)C(=O)c1ccco1
Isomeric Smiles
C(=O)(N1CCN(CC1)CCN)c1occc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.6242106
LogD (pH = 7.4)
-2.558263
Log P
-0.61837935
Molar Refractivity
61.3206
Polarizability
23.423082
Polar Surface Area
62.71
Rotatable Bonds
3
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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