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Chemical ID: 7063112
Chemical ID:
7063112
Name [?]:
None
SMILES [?]:
c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)N2CCc3cccc4c3C2CC4
InChi [?]:
InChI=1/C17H16N2O4S/c20-19(21)14-6-1-2-7-16(14)24(22,23)18-11-10-13-5-3-4-12-8-9-15(18)17(12)13/h1-7,15H,8-11H2
InChi Info:
AuxInfo=1/0/N:1,2,18,19,17,6,3,24,23,15,14,20,16,5,22,4,21,13,7,8,9,11,12,10/E:(20,21)(22,23)/CRV:19.5,24.6/rA:24cCCCCCCN+OO-SOONCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;d10;d10;s10;s13;s14;s15;s16;d17;s18;d19;d16s20;s13s21;s22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O4S |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 2.5623 |
Area: | 462.312 |
Solvation: | -8.9955 |
Coulombic: | -16.979 |
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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