ChemDB: Chemical Search
Download
Chemical ID: 7339530
Chemical ID:
7339530
Name [?]:
2-(1,1-dioxothiolan-3-yl)amino-5-nitro-benzonitrile
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])C#N)NC2CCS(=O)(=O)C2
InChi [?]:
InChI=1/C11H11N3O4S/c12-6-8-5-10(14(15)16)1-2-11(8)13-9-3-4-19(17,18)7-9/h1-2,5,9,13H,3-4,7H2
InChi Info:
AuxInfo=1/0/N:1,2,14,15,5,10,19,4,13,6,3,11,12,7,8,9,17,18,16/E:(15,16)(17,18)/CRV:14.5,19.6/rA:19cCCCCCCN+OO-CNNCCCSOOC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;t10;s3;s12;s13;s14;s15;d16;d16;s13s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 1.97552 |
Area: | 465.291 |
Solvation: | -9.65675 |
Coulombic: | -25.0187 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 281.289 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.52 |
LogP (Chemaxon): | 0.17 |
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 |
---|