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Chemical ID: 7678016
Chemical ID:
7678016
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)n2c3c(c(=O)n(cn3)CC(=O)Nc4ccc(cc4)C(=O)OC)nn2
InChi [?]:
InChI=1/C21H18N6O4/c1-13-3-9-16(10-4-13)27-19-18(24-25-27)20(29)26(12-22-19)11-17(28)23-15-7-5-14(6-8-15)21(30)31-2/h3-10,12H,11H2,1-2H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,29,3,7,22,24,21,25,4,6,16,14,2,23,20,5,17,10,9,11,26,15,19,30,31,13,8,18,12,27,28/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCCCCCCCNCCCONCNCCONCCCCCCCOOCNN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s11;s13;s9d14;s13;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s28;s10;s8d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N6O4 |
All Atoms: | 49 |
Heavy Atoms: | 31 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.3495 |
Area: | 648.457 |
Solvation: | -4.86194 |
Coulombic: | -67.5496 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.58 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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