Molecule

ID:57581

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₃
Molecular Mass
167.25138
Exact Mass
167.14224756
Charge
0
InChI
InChI=1S/C9H17N3/c1-7-8(2)11-12(9(7)3)6-4-5-10/h4-6,10H2,1-3H3
InChIKey
YRUTVJNXEQREHB-UHFFFAOYSA-N
Canonic Smiles
NCCCn1nc(c(c1C)C)C
Isomeric Smiles
n1(c(c(c(n1)C)C)C)CCCN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.5201316
LogD (pH = 7.4)
-2.1564903
Log P
0.5084347
Molar Refractivity
62.559
Polarizability
19.393778
Polar Surface Area
43.84
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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