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Chemical ID: 7679347
Chemical ID:
7679347
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)n2c3c(c(=O)n(cn3)CC(=O)Nc4ccc(cc4)C(=O)OC)nn2
InChi [?]:
InChI=1/C21H18N6O5/c1-31-16-9-7-15(8-10-16)27-19-18(24-25-27)20(29)26(12-22-19)11-17(28)23-14-5-3-13(4-6-14)21(30)32-2/h3-10,12H,11H2,1-2H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,30,23,25,22,26,5,7,4,8,17,15,24,21,6,3,18,11,10,12,27,16,20,31,32,14,9,19,13,28,2,29/E:(3,4)(5,6)(7,8)(9,10)/rA:32nCOCCCCCCNCCCONCNCCONCCCCCCCOOCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s29;s11;s9d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N6O5 |
All Atoms: | 50 |
Heavy Atoms: | 32 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.4439 |
Area: | 665.16 |
Solvation: | -6.18506 |
Coulombic: | -73.8294 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 8 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.06 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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