Molecule

ID:116781

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₄O₂
Molecular Mass
328.40876
Exact Mass
328.18992603
Charge
0
InChI
InChI=1S/C18H24N4O2/c1-18(2,3)24-17(23)22-10-8-21(9-11-22)16-5-4-15(19)14-12-20-7-6-13(14)16/h4-7,12H,8-11,19H2,1-3H3
InChIKey
JHKLYRQPVMQZIM-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ccc(c2c1ccnc2)N)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCN(c2c3c(c(cc2)N)cncc3)CC1)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8302916
LogD (pH = 7.4)
1.5232252
Log P
1.7714328
Molar Refractivity
95.2308
Polarizability
36.95633
Polar Surface Area
71.69
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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