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Chemical ID: 7729477
Chemical ID:
7729477
Name [?]:
None
SMILES [?]:
Cc1cc(cc(c1)n2c3c(c(=O)n(cn3)CC(=O)Nc4ccc5c(c4)OCO5)nn2)C
InChi [?]:
InChI=1/C21H18N6O4/c1-12-5-13(2)7-15(6-12)27-20-19(24-25-27)21(29)26(10-22-20)9-18(28)23-14-3-4-16-17(8-14)31-11-30-16/h3-8,10H,9,11H2,1-2H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,31,21,22,3,7,5,25,16,14,27,2,4,20,6,23,24,17,10,9,11,15,19,29,30,13,8,18,12,28,26/E:(1,2)(6,7)(12,13)/rA:31nCCCCCCCNCCCONCNCCONCCCCCCOCONNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;s11;s13;s9d14;s13;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;s10;s8d29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N6O4 |
All Atoms: | 49 |
Heavy Atoms: | 31 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.3053 |
Area: | 633.696 |
Solvation: | -5.53707 |
Coulombic: | -63.1897 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.84 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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