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Chemical ID: 6836370
Chemical ID:
6836370
Name [?]:
4-formyl-2-methoxy-6-nitro-phenolate
SMILES [?]:
COc1cc(cc(c1[O-])[N+](=O)[O-])C=O
InChi [?]:
InChI=1/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3/p-1
InChi Info:
AuxInfo=1/1/N:1,6,4,13,5,7,3,8,10,14,9,11,12,2/E:(12,13)/CRV:9.5/rA:14nCOCCCCCCO-N+OO-CO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;d10;s10;s5;d13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6NO5- |
All Atoms: | 20 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -45.077 |
Area: | 354.161 |
Solvation: | -53.9311 |
Coulombic: | -6.46626 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 196.137 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.64 |
LogP (Chemaxon): | 1.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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