Molecule

ID:62042

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁N₃O
Molecular Mass
211.30394
Exact Mass
211.16846231
Charge
0
InChI
InChI=1S/C11H21N3O/c1-10-7-13-2-3-14(8-10)5-9(4-13)11(10,15)6-12/h9,15H,2-8,12H2,1H3
InChIKey
BZTXIQKCGCYABD-UHFFFAOYSA-N
Canonic Smiles
NCC1(O)C2CN3CC1(C)CN(C2)CC3
Isomeric Smiles
C12(C(C3CN(C2)CCN(C1)C3)(O)CN)C
Calculated Properties
JChem
Acid pKa
13.685416
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-7.672252
LogD (pH = 7.4)
-5.241159
Log P
-1.3145593
Molar Refractivity
59.5666
Polarizability
24.002161
Polar Surface Area
52.73
Rotatable Bonds
1
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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