ChemDB: Chemical Search
Download
Chemical ID: 5394769
Chemical ID:
5394769
Name [?]:
(4-nitrophenyl)methyl 2,4-dimethylbenzoate
SMILES [?]:
Cc1ccc(c(c1)C)C(=O)OCc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H15NO4/c1-11-3-8-15(12(2)9-11)16(18)21-10-13-4-6-14(7-5-13)17(19)20/h3-9H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,3,14,18,15,17,4,7,12,2,6,13,16,5,9,19,10,20,21,11/E:(4,5)(6,7)(19,20)/CRV:17.5/rA:21nCCCCCCCCCOOCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15NO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.35428 |
Area: | 497.408 |
Solvation: | -7.08093 |
Coulombic: | -34.0026 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 285.295 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.26 |
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 |
---|