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Chemical ID: 7063118
Chemical ID:
7063118
Name [?]:
None
SMILES [?]:
c1cc2c3c(c1)CCN(C3CC2)S(=O)(=O)c4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H16N2O4S/c20-19(21)14-5-7-15(8-6-14)24(22,23)18-11-10-13-3-1-2-12-4-9-16(18)17(12)13/h1-3,5-8,16H,4,9-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,12,18,20,17,21,11,7,8,3,5,19,16,10,4,9,22,23,24,14,15,13/E:(5,6)(7,8)(20,21)(22,23)/CRV:19.5,24.6/rA:24cCCCCCCCCNCCCSOOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;s3s11;s9;d13;d13;s13;s16;d17;s18;d19;d16s20;s19;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O4S |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 4.59663 |
Area: | 488.983 |
Solvation: | -7.62795 |
Coulombic: | -19.1865 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 344.386 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.74 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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