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Chemical ID: 4559932
Chemical ID:
4559932
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)c4ccccc4[N+](=O)[O-]
InChi [?]:
InChI=1/C17H15N3O4S/c21-20(22)16-7-3-4-8-17(16)25(23,24)19-10-9-15-13(11-19)12-5-1-2-6-14(12)18-15/h1-8,18H,9-11H2
InChi Info:
AuxInfo=1/0/N:1,2,20,19,6,3,21,18,10,11,13,5,7,4,8,22,17,9,12,23,24,25,15,16,14/E:(21,22)(23,24)/CRV:20.5,25.6/rA:25cCCCCCCCCNCCNCSOOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s7s12;s12;d14;d14;s14;s17;d18;s19;d20;d17s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.82647 |
Area: | 511.264 |
Solvation: | -9.95514 |
Coulombic: | -26.4796 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 357.385 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.52 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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