Molecule

ID:16892

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₃N₃O₂
Molecular Mass
229.31922
Exact Mass
229.17902699
Charge
0
InChI
InChI=1S/C11H23N3O2/c1-11(2,3)16-10(15)13-6-9-14-7-4-12-5-8-14/h12H,4-9H2,1-3H3,(H,13,15)
InChIKey
VPOIPCJBJNWHSJ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCCN1CCNCC1
Isomeric Smiles
N1(CCNC(=O)OC(C)(C)C)CCNCC1
Calculated Properties
JChem
Acid pKa
15.417283
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7813609
LogD (pH = 7.4)
-1.4644253
Log P
0.34935468
Molar Refractivity
63.5663
Polarizability
25.220654
Polar Surface Area
53.6
Rotatable Bonds
5
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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