Molecule

ID:35397

General Information
Structure
Molecular Formula
C₉H₁₉N₃O
Molecular Mass
185.26666
Exact Mass
185.15281224
Charge
0
InChI
InChI=1S/C9H19N3O/c1-2-3-11-9(13)8-12-6-4-10-5-7-12/h10H,2-8H2,1H3,(H,11,13)
InChIKey
RFHNUQVGWJTISN-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=O)CN1CCNCC1
Isomeric Smiles
N1(CC(=O)NCCC)CCNCC1
Calculated Properties
JChem
Acid pKa
16.034718
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.5978346
LogD (pH = 7.4)
-2.0959878
Log P
-0.5717118
Molar Refractivity
52.8196
Polarizability
20.839008
Polar Surface Area
44.37
Rotatable Bonds
4
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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