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Chemical ID: 4571590
Chemical ID:
4571590
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)CN4C(C3)C(=O)N(CC4=O)N=Cc5cccc(c5)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H17N5O4/c27-20-12-25(22-10-13-4-3-5-14(8-13)26(29)30)21(28)19-9-16-15-6-1-2-7-17(15)23-18(16)11-24(19)20/h1-8,10,19,23H,9,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,24,23,25,6,3,27,13,21,10,17,22,26,5,7,4,8,12,18,14,20,9,11,16,28,19,15,29,30/E:(29,30)/CRV:26.5/rA:30cCCCCCCCCNCNCCCONCCONCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s7s12;s12;d14;s14;s16;s11s17;d18;s16;w20;s21;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N5O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.31539 |
Area: | 576.915 |
Solvation: | -9.10749 |
Coulombic: | -53.9491 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 403.391 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.46 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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