Molecule

ID:62618

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O
Molecular Mass
219.28288
Exact Mass
219.13716218
Charge
0
InChI
InChI=1S/C12H17N3O/c13-11(16)12(6-9-15-12)5-1-2-10-3-7-14-8-4-10/h3-4,7-8,15H,1-2,5-6,9H2,(H2,13,16)
InChIKey
IKWIENIHTCEUQC-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1(CCCc2ccncc2)CCN1
Isomeric Smiles
C1(C(=O)N)(NCC1)CCCc1ccncc1
Calculated Properties
JChem
Acid pKa
15.864936
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.1668453
LogD (pH = 7.4)
-1.612704
Log P
0.33911046
Molar Refractivity
61.6193
Polarizability
24.24653
Polar Surface Area
68.01
Rotatable Bonds
5
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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