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Chemical ID: 4582053
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
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Experimental Annotations
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Descriptor Annotations
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