Molecule

ID:24501

General Information
Structure
MolImage
Molecular Formula
C₉H₂₀N₂O
Molecular Mass
172.2679
Exact Mass
172.15756327
Charge
0
InChI
InChI=1S/C9H20N2O/c1-4-8(3)11-7-6-9(12)10-5-2/h8,11H,4-7H2,1-3H3,(H,10,12)
InChIKey
ZGPZKBDZNMVBOR-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)CCNC(CC)C
Isomeric Smiles
C(=O)(CCNC(CC)C)NCC
Calculated Properties
JChem
Acid pKa
16.523249
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.6242943
LogD (pH = 7.4)
-1.8782398
Log P
0.59156436
Molar Refractivity
50.6363
Polarizability
20.040365
Polar Surface Area
41.13
Rotatable Bonds
6
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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