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Chemical ID: 4255293
Chemical ID:
4255293
Name [?]:
2-(4-formyl-2-methoxy-6-nitro-phenoxy)propanoic acid
SMILES [?]:
CC(C(=O)O)Oc1c(cc(cc1OC)C=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C11H11NO7/c1-6(11(14)15)19-10-8(12(16)17)3-7(5-13)4-9(10)18-2/h3-6H,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,14,9,11,15,2,10,8,12,7,3,17,16,4,5,18,19,13,6/E:(14,15)(16,17)/CRV:12.5/rA:19cCCCOOOCCCCCCOCCON+OO-/rB:s1;s2;d3;s3;s2;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;d15;s8;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11NO7 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -2.42146 |
Area: | 425.1 |
Solvation: | -13.049 |
Coulombic: | -55.5842 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 269.208 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 0.96 |
LogP (Chemaxon): | 1.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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