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Chemical ID: 4255301
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
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Experimental Annotations
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Descriptor Annotations
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