Molecule

ID:36401

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₅O₃
Molecular Mass
355.39104
Exact Mass
355.16443956
Charge
0
InChI
InChI=1S/C18H21N5O3/c24-16(13-23(14-17(25)26)15-5-2-1-3-6-15)21-9-11-22(12-10-21)18-19-7-4-8-20-18/h1-8H,9-14H2,(H,25,26)
InChIKey
KGDFXDVEVNIFPX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(c1ccccc1)CC(=O)N1CCN(CC1)c1ncccn1
Isomeric Smiles
c1(N2CCN(C(=O)CN(CC(=O)O)c3ccccc3)CC2)ncccn1
Calculated Properties
JChem
Acid pKa
4.1895866
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.22576065
LogD (pH = 7.4)
-1.9146336
Log P
0.85375893
Molar Refractivity
97.4303
Polarizability
36.18207
Polar Surface Area
89.87
Rotatable Bonds
6
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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