Molecule

ID:129721

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃
Molecular Mass
203.28348
Exact Mass
203.14224756
Charge
0
InChI
InChI=1S/C12H17N3/c1-3-11(9-13-6-1)15-8-5-12(10-15)4-2-7-14-12/h1,3,6,9,14H,2,4-5,7-8,10H2
InChIKey
NXIPMBQVNTWEEX-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cn1)N1CCC2(C1)CCCN2
Isomeric Smiles
N1CCCC21CCN(C2)c1cnccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.7173202
LogD (pH = 7.4)
-2.1692624
Log P
0.7769819
Molar Refractivity
61.0513
Polarizability
23.533958
Polar Surface Area
28.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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