Chemical ID: 4582053

COc1ccc(cc1OC)c2c3c(cc(n2)C(=O)O)c4ccccc4[nH]3
Chemical ID:
4582053
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)c2c3c(cc(n2)C(=O)O)c4ccccc4[nH]3
InChi [?]:
InChI=1/C20H16N2O4/c1-25-16-8-7-11(9-17(16)26-2)18-19-13(10-15(22-18)20(23)24)12-5-3-4-6-14(12)21-19/h3-10,21H,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,10,22,23,21,24,5,4,7,14,6,20,13,25,15,3,8,11,12,17,26,16,18,19,2,9/E:(23,24)/rA:26nCOCCCCCCOCCCCCCNCOOCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d14;d11s15;s15;d17;s17;s13;s20;d21;s22;d23;d20s24;s12s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16N2O4
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:7.97378
Area:543.491
Solvation:-5.6135
Coulombic:-60.0149
Bond Count [?]
All:29
Single:19
Double:10
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:348.352
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.41
LogP (Chemaxon):4.02

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue