Molecule

ID:35420

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂₁N₃O
Molecular Mass
199.29324
Exact Mass
199.16846231
Charge
0
InChI
InChI=1S/C10H21N3O/c1-10(2,3)12-9(14)8-13-6-4-11-5-7-13/h11H,4-8H2,1-3H3,(H,12,14)
InChIKey
ZMEAITXOZDERTM-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C)(C)C)CN1CCNCC1
Isomeric Smiles
C(=O)(NC(C)(C)C)CN1CCNCC1
Calculated Properties
JChem
Acid pKa
15.875026
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.424614
LogD (pH = 7.4)
-1.9225518
Log P
-0.39708248
Molar Refractivity
57.3526
Polarizability
22.680025
Polar Surface Area
44.37
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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