Molecule

ID:123777

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O
Molecular Mass
235.32534
Exact Mass
235.16846231
Charge
0
InChI
InChI=1S/C13H21N3O/c1-9(2)8-15-13(17)10-5-6-12(16(3)4)11(14)7-10/h5-7,9H,8,14H2,1-4H3,(H,15,17)
InChIKey
AJINOCDCEWTINC-UHFFFAOYSA-N
Canonic Smiles
CC(CNC(=O)c1ccc(c(c1)N)N(C)C)C
Isomeric Smiles
C(=O)(c1cc(c(cc1)N(C)C)N)NCC(C)C
Calculated Properties
JChem
Acid pKa
15.839677
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5677965
LogD (pH = 7.4)
1.570943
Log P
1.5709833
Molar Refractivity
72.9063
Polarizability
26.486057
Polar Surface Area
58.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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