Chemical ID: 6836370

COc1cc(cc(c1[O-])[N+](=O)[O-])C=O
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

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Descriptor Annotations

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