Molecule

ID:37799

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀N₄O₅
Molecular Mass
396.3966
Exact Mass
396.14336976
Charge
0
InChI
InChI=1S/C20H20N4O5/c1-24(20(27)21-15-5-3-4-6-16(15)28-2)12-11-17-22-18(29-23-17)13-7-9-14(10-8-13)19(25)26/h3-10H,11-12H2,1-2H3,(H,21,27)(H,25,26)
InChIKey
HLHCEIFHTZNKMQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NC(=O)N(CCc1noc(n1)c1ccc(cc1)C(=O)O)C
Isomeric Smiles
n1oc(nc1CCN(C)C(=O)Nc1ccccc1OC)c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6828866
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.3223646
LogD (pH = 7.4)
-0.2097411
Log P
3.1387963
Molar Refractivity
117.6509
Polarizability
39.908512
Polar Surface Area
117.79
Rotatable Bonds
7
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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