Chemical ID: 4255301

CCOc1cc(cc(c1OC(C)C(=O)O)[N+](=O)[O-])C=O
Chemical ID:
4255301
Name [?]:
2-(2-ethoxy-4-formyl-6-nitro-phenoxy)propanoic acid
SMILES [?]:
CCOc1cc(cc(c1OC(C)C(=O)O)[N+](=O)[O-])C=O
InChi [?]:
InChI=1/C12H13NO7/c1-3-19-10-5-8(6-14)4-9(13(17)18)11(10)20-7(2)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,12,2,7,5,19,11,6,8,4,9,13,16,20,14,15,17,18,3,10/E:(15,16)(17,18)/CRV:13.5/rA:20cCCOCCCCCCOCCCOON+OO-CO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s11;d13;s13;s8;d16;s16;s6;d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H13NO7
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:-1.55249
Area:454.929
Solvation:-12.9257
Coulombic:-56.0183
Bond Count [?]
All:20
Single:14
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:283.234
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:1.38
LogP (Chemaxon):1.59

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