Molecule

ID:34880

General Information
Structure
Molecular Formula
C₁₈H₂₁N₃O₃
Molecular Mass
327.37764
Exact Mass
327.15829155
Charge
0
InChI
InChI=1S/C18H21N3O3/c1-12-10-16(21-8-2-3-9-21)20-15-5-4-13(11-14(12)15)19-17(22)6-7-18(23)24/h4-5,10-11H,2-3,6-9H2,1H3,(H,19,22)(H,23,24)
InChIKey
NUZKOTZNMRMDJO-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc2c(c1)c(C)cc(n2)N1CCCC1)CCC(=O)O
Isomeric Smiles
c1(nc2c(c(c1)C)cc(NC(=O)CCC(=O)O)cc2)N1CCCC1
Calculated Properties
JChem
Acid pKa
4.0264864
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.83412
LogD (pH = 7.4)
0.052657414
Log P
0.86427337
Molar Refractivity
93.0599
Polarizability
35.545303
Polar Surface Area
82.53
Rotatable Bonds
5
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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