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Chemical ID: 7145457
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
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Experimental Annotations
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Descriptor Annotations
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