ChemDB: Chemical Search
Download
Chemical ID: 7739261
Chemical ID:
7739261
Name [?]:
None
SMILES [?]:
Cc1cc(c2c(c1)sc(n2)N(Cc3cccnc3)C(=O)c4cccc(c4)[N+](=O)[O-])C
InChi [?]:
InChI=1/C22H18N4O3S/c1-14-9-15(2)20-19(10-14)30-22(24-20)25(13-16-5-4-8-23-12-16)21(27)17-6-3-7-18(11-17)26(28)29/h3-12H,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,23,15,14,22,24,16,3,7,26,18,12,2,4,13,21,25,6,5,19,9,17,10,11,27,20,28,29,8/E:(28,29)/CRV:26.5/rA:30nCCCCCCCSCNNCCCCCNCCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N4O3S |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 6.08734 |
Area: | 614.9 |
Solvation: | -9.28515 |
Coulombic: | -38.704 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.93 |
LogP (Chemaxon): | None |
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 |
---|