ChemDB: Chemical Search
Download
Chemical ID: 6637799
Chemical ID:
6637799
Name [?]:
4-methyl-3-nitro-benzoate
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C(=O)[O-]
InChi [?]:
InChI=1/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,4,6,2,5,7,11,8,12,13,9,10/E:(10,11)(12,13)/CRV:9.5/rA:13nCCCCCCCN+OO-COO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6NO4- |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -36.4278 |
Area: | 335.831 |
Solvation: | -44.8236 |
Coulombic: | -16.5135 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 180.138 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.15 |
LogP (Chemaxon): | 1.98 |
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 |
---|