ChemDB: Chemical Search
Download
Chemical ID: 7189636
Chemical ID:
7189636
Name [?]:
methyl 2-(3-methyl-4-nitro-pyrazol-1-yl)propanoate
SMILES [?]:
Cc1c(cn(n1)C(C)C(=O)OC)[N+](=O)[O-]
InChi [?]:
InChI=1/C8H11N3O4/c1-5-7(11(13)14)4-10(9-5)6(2)8(12)15-3/h4,6H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,12,4,2,7,3,9,6,5,13,10,14,15,11/E:(13,14)/CRV:11.5/rA:15cCCCCNNCCCOOCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;s3;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H11N3O4 |
All Atoms: | 26 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.12635 |
Area: | 383.941 |
Solvation: | -6.47218 |
Coulombic: | -37.1055 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 213.191 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.06 |
LogP (Chemaxon): | 0.56 |
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 |
---|