Molecule

ID:18166

General Information
Structure
Molecular Formula
C₉H₂₁N₃O
Molecular Mass
187.28254
Exact Mass
187.16846231
Charge
0
InChI
InChI=1S/C9H21N3O/c10-2-1-3-11-4-6-12(7-5-11)8-9-13/h13H,1-10H2
InChIKey
BQQVEASFNMRTBA-UHFFFAOYSA-N
Canonic Smiles
NCCCN1CCN(CC1)CCO
Isomeric Smiles
N1(CCN(CC1)CCO)CCCN
Calculated Properties
JChem
Acid pKa
15.5931
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-6.9385295
LogD (pH = 7.4)
-4.727315
Log P
-1.389837
Molar Refractivity
55.1457
Polarizability
21.777
Polar Surface Area
52.73
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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