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Chemical ID: 4602441
Chemical ID:
4602441
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c3c([nH]2)c(=O)n(cn3)N=Cc4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C20H18N4O3/c1-12-4-6-15-14(8-12)18-19(23-15)20(25)24(11-21-18)22-10-13-5-7-16(26-2)17(9-13)27-3/h4-11,23H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,25,3,19,4,20,7,23,17,14,2,18,6,5,21,22,8,9,11,15,16,10,13,12,26,24/rA:27nCCCCCCCCCNCONCNNCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;d11;s11;s13;s8d14;s13;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N4O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.72106 |
Area: | 550.625 |
Solvation: | -6.04456 |
Coulombic: | -46.7296 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 362.382 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.65 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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