Molecule

ID:54764

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃O₃
Molecular Mass
327.37764
Exact Mass
327.15829155
Charge
0
InChI
InChI=1S/C18H21N3O3/c1-3-21(4-2)14-10-9-13(17(23)11-14)12-19-20-18(24)15-7-5-6-8-16(15)22/h5-12,22-23H,3-4H2,1-2H3,(H,20,24)/b19-12+
InChIKey
FBNFORURTIUHBF-XDHOZWIPSA-N
Canonic Smiles
CCN(c1ccc(c(c1)O)/C=N/NC(=O)c1ccccc1O)CC
Isomeric Smiles
c1(C(=O)N/N=C/c2c(cc(N(CC)CC)cc2)O)c(O)cccc1
Calculated Properties
JChem
Acid pKa
7.978718
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.5196295
LogD (pH = 7.4)
3.7179234
Log P
3.827664
Molar Refractivity
96.1231
Polarizability
35.03034
Polar Surface Area
85.16
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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