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Chemical ID: 7063127
Chemical ID:
7063127
Name [?]:
None
SMILES [?]:
CN1CCc2cccc3c2C1CN(C3)S(=O)(=O)c4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H19N3O4S/c1-19-10-9-13-3-2-4-14-11-20(12-17(19)18(13)14)26(24,25)16-7-5-15(6-8-16)21(22)23/h2-8,17H,9-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,6,8,20,22,19,23,4,3,14,12,5,9,21,18,11,10,2,13,24,25,26,16,17,15/E:(5,6)(7,8)(22,23)(24,25)/CRV:21.5,26.6/rA:26cCNCCCCCCCCCCNCSOOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;s9s13;s13;d15;d15;s15;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O4S |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 5.38786 |
Area: | 538.678 |
Solvation: | -8.0791 |
Coulombic: | -24.154 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 373.427 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.08 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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