Chemical ID: 7063118

c1cc2c3c(c1)CCN(C3CC2)S(=O)(=O)c4ccc(cc4)[N+](=O)[O-]
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue