Molecule

ID:35458

General Information
Structure
Molecular Formula
C₉H₁₇N₃O
Molecular Mass
183.25078
Exact Mass
183.13716218
Charge
0
InChI
InChI=1S/C9H17N3O/c13-9(11-8-1-2-8)7-12-5-3-10-4-6-12/h8,10H,1-7H2,(H,11,13)
InChIKey
PSGKMZFJVPGLJH-UHFFFAOYSA-N
Canonic Smiles
O=C(CN1CCNCC1)NC1CC1
Isomeric Smiles
C(=O)(NC1CC1)CN1CCNCC1
Calculated Properties
JChem
Acid pKa
15.726795
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.0133886
LogD (pH = 7.4)
-2.5112689
Log P
-0.98547757
Molar Refractivity
50.7582
Polarizability
20.113432
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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