Molecule

ID:119671

General Information
Structure
Molecular Formula
C₂₀H₁₇N₃O₄
Molecular Mass
363.36668
Exact Mass
363.12190604
Charge
0
InChI
InChI=1S/C20H17N3O4/c24-19-16(9-12-11-21-15-4-2-1-3-14(12)15)22-20(25)23(19)13-5-6-17-18(10-13)27-8-7-26-17/h1-6,10-11,16,21H,7-9H2,(H,22,25)/t16-/m0/s1
InChIKey
LSPKXTPMGZZIKV-INIZCTEOSA-N
Canonic Smiles
O=C1N[C@H](C(=O)N1c1ccc2c(c1)OCCO2)Cc1c[nH]c2c1cccc2
Isomeric Smiles
N1(C(=O)N[C@H](C1=O)Cc1c[nH]c2c1cccc2)c1cc2c(OCCO2)cc1
Calculated Properties
JChem
Acid pKa
13.117885
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2683992
LogD (pH = 7.4)
2.2683983
Log P
2.2683992
Molar Refractivity
96.8772
Polarizability
38.466335
Polar Surface Area
83.66
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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