ChemDB: Chemical Search
Download
Chemical ID: 7196455
Chemical ID:
7196455
Name [?]:
methyl 3-(3-methyl-4-nitro-pyrazol-1-yl)propanoate
SMILES [?]:
Cc1c(cn(n1)CCC(=O)OC)[N+](=O)[O-]
InChi [?]:
InChI=1/C8H11N3O4/c1-6-7(11(13)14)5-10(9-6)4-3-8(12)15-2/h5H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,8,7,4,2,3,9,6,5,13,10,14,15,11/E:(13,14)/CRV:11.5/rA:15nCCCCNNCCCOOCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s3;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H11N3O4 |
All Atoms: | 26 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.71925 |
Area: | 397.858 |
Solvation: | -7.2272 |
Coulombic: | -34.5899 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 213.191 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.7 |
LogP (Chemaxon): | 0.2 |
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 |
---|