ChemDB: Chemical Search
Download
Chemical ID: 4659825
Chemical ID:
4659825
Name [?]:
methyl 4-[(4-nitrophenoxy)methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)COc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H13NO5/c1-20-15(17)12-4-2-11(3-5-12)10-21-14-8-6-13(7-9-14)16(18)19/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,9,6,10,15,17,14,18,11,8,5,16,13,3,19,4,20,21,2,12/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:16.5/rA:21nCOCOCCCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13NO5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.60686 |
Area: | 499.49 |
Solvation: | -8.88039 |
Coulombic: | -39.389 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 287.267 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.35 |
LogP (Chemaxon): | 3.07 |
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 |
---|