ChemDB: Chemical Search
Download
Chemical ID: 6712603
Chemical ID:
6712603
Name [?]:
2-[1-(3-nitrophenyl)-5-oxo-2H-pyrazol-3-yl]acetate
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])n2c(=O)cc([nH]2)CC(=O)[O-]
InChi [?]:
InChI=1/C11H9N3O5/c15-10-4-7(5-11(16)17)12-13(10)8-2-1-3-9(6-8)14(18)19/h1-4,6,12H,5H2,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,13,16,4,14,3,5,11,17,15,10,7,12,18,19,8,9/E:(16,17)(18,19)/CRV:14.5/rA:19nCCCCCCN+OO-NCOCCNCCOO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s11;d13;s10s14;s14;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8N3O5- |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.2861 |
Area: | 437.262 |
Solvation: | -46.2176 |
Coulombic: | -35.28 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 262.198 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.18 |
LogP (Chemaxon): | 0.68 |
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 |
---|