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Chemical ID: 5513214
Chemical ID:
5513214
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)NC(=O)COC(=O)c2ccc3c(c2)nc4n(c3=O)CCC4)C#N
InChi [?]:
InChI=1/C21H16N4O4/c22-11-13-3-1-4-15(9-13)23-19(26)12-29-21(28)14-6-7-16-17(10-14)24-18-5-2-8-25(18)20(16)27/h1,3-4,6-7,9-10H,2,5,8,12H2,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,26,2,6,27,15,16,25,4,19,28,10,3,14,5,17,18,21,8,23,12,29,7,20,22,9,24,13,11/rA:29nCCCCCCNCOCOCOCCCCCCNCNCOCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s21;s17s22;d23;s22;s25;s21s26;s3;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N4O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8788 |
Area: | 623.44 |
Solvation: | -4.70716 |
Coulombic: | -64.3069 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.45 |
LogP (Chemaxon): | 1.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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