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Chemical ID: 7215136
Chemical ID:
7215136
Name [?]:
None
SMILES [?]:
Cc1c2c3nc(nn3cnc2sc1C(=O)OC)c4c(cn(n4)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H11N7O4S/c1-6-8-12-16-11(9-7(21(23)24)4-19(2)17-9)18-20(12)5-15-13(8)26-10(6)14(22)25-3/h4-5H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,17,20,9,2,19,3,18,13,6,4,11,14,10,5,22,7,21,8,24,15,25,26,16,12/E:(23,24)/CRV:21.5/rA:26nCCCCNCNNCNCSCCOOCCCCNNCN+OO-/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;d9;d3s10;s11;d2s12;s13;d14;s14;s16;s6;s18;d19;s20;d18s21;s21;s19;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11N7O4S |
All Atoms: | 37 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.99266 |
Area: | 543.758 |
Solvation: | -8.60127 |
Coulombic: | -52.3026 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 373.348 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.83 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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