Molecule

ID:116499

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O₂
Molecular Mass
251.32474
Exact Mass
251.16337693
Charge
0
InChI
InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-7-15-6-4-5-10(15)11(16)9-14/h4-6,11H,7-9,14H2,1-3H3
InChIKey
GPQLUDBXKMUJRN-UHFFFAOYSA-N
Canonic Smiles
NCC1N(CCn2c1ccc2)C(=O)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)C(c2n(ccc2)CC1)CN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7194026
LogD (pH = 7.4)
-0.28666568
Log P
1.1296073
Molar Refractivity
69.4851
Polarizability
27.307575
Polar Surface Area
60.49
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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