Molecule

ID:122723

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃O₂
Molecular Mass
311.37824
Exact Mass
311.16337693
Charge
0
InChI
InChI=1S/C18H21N3O2/c1-23-17-8-2-14(3-9-17)18(22)21-12-10-20(11-13-21)16-6-4-15(19)5-7-16/h2-9H,10-13,19H2,1H3
InChIKey
PIPVSPUUJHKEKJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1)N
Isomeric Smiles
C(=O)(N1CCN(c2ccc(N)cc2)CC1)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5131998
LogD (pH = 7.4)
2.0107238
Log P
2.0228808
Molar Refractivity
92.642
Polarizability
34.18656
Polar Surface Area
58.8
Rotatable Bonds
3
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
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References
Bioactivity
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