Chemical ID: 7010692

c1cc(ccc1NC(=O)C2CC3CCCC(C2)C34SCCS4)[N+](=O)[O-]
Chemical ID:
7010692
Name [?]:
None
SMILES [?]:
c1cc(ccc1NC(=O)C2CC3CCCC(C2)C34SCCS4)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H22N2O3S2/c21-17(19-15-4-6-16(7-5-15)20(22)23)12-10-13-2-1-3-14(11-12)18(13)24-8-9-25-18/h4-7,12-14H,1-3,8-11H2,(H,19,21)
InChi Info:
AuxInfo=1/1/N:14,13,15,1,5,2,4,20,21,11,17,10,12,16,6,3,8,18,7,23,9,24,25,19,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(22,23)(24,25)/CRV:20.5/rA:25cCCCCCCNCOCCCCCCCCCSCCSN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;s15;s10s16;s12s16;s18;s19;s20;s18s21;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H22N2O3S2
All Atoms:47
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:6.09952
Area:545.127
Solvation:-7.52864
Coulombic:-34.7175
Bond Count [?]
All:28
Single:23
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:378.511
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.01
LogP (Chemaxon):4.45

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