ChemDB: Chemical Search
Download
Chemical ID: 7010692
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.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|