Chemical ID: 7145457

COc1cc(cc(c1OCC(=O)O)[N+](=O)[O-])C=O
Chemical ID:
7145457
Name [?]:
2-(4-formyl-2-methoxy-6-nitro-phenoxy)acetic acid
SMILES [?]:
COc1cc(cc(c1OCC(=O)O)[N+](=O)[O-])C=O
InChi [?]:
InChI=1/C10H9NO7/c1-17-8-3-6(4-12)2-7(11(15)16)10(8)18-5-9(13)14/h2-4H,5H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,6,4,17,10,5,7,3,11,8,14,18,12,13,15,16,2,9/E:(13,14)(15,16)/CRV:11.5/rA:18nCOCCCCCCOCCOON+OO-CO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s7;d14;s14;s5;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H9NO7
All Atoms:27
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-2.54386
Area:424.515
Solvation:-13.1567
Coulombic:-55.5184
Bond Count [?]
All:18
Single:12
Double:6
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:255.181
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:0.43
LogP (Chemaxon):0.71

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue