ChemDB: Chemical Search
Download
Chemical ID: 7134528
Chemical ID:
7134528
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCn2c3ccccc3c4c2nc(nn4)SCC(=O)[O-]
InChi [?]:
InChI=1/C19H16N4O2S/c24-16(25)12-26-19-20-18-17(21-22-19)14-8-4-5-9-15(14)23(18)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,24,25)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,13,12,3,5,14,11,7,8,23,4,15,10,24,16,17,19,18,21,20,9,25,26,22/E:(2,3)(6,7)(24,25)/rA:26nCCCCCCCCNCCCCCCCCNCNNSCCOO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15N4O2S- |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.5473 |
Area: | 583.1 |
Solvation: | -44.1248 |
Coulombic: | -20.7019 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 363.414 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.35 |
LogP (Chemaxon): | 3.85 |
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 |
---|