Chemical ID: 5170582

CC(=O)c1cc(c(c(c1)OC)O)[N+](=O)[O-]
Chemical ID:
5170582
Name [?]:
1-(4-hydroxy-3-methoxy-5-nitro-phenyl)ethanone
SMILES [?]:
CC(=O)c1cc(c(c(c1)OC)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C9H9NO5/c1-5(11)6-3-7(10(13)14)9(12)8(4-6)15-2/h3-4,12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,5,9,2,4,6,8,7,13,3,12,14,15,10/E:(13,14)/CRV:10.5/rA:15nCCOCCCCCCOCON+OO-/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;s7;s6;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9NO5
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:-1.64037
Area:372.829
Solvation:-10.9611
Coulombic:-38.3253
Bond Count [?]
All:15
Single:10
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:211.171
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:1.78
LogP (Chemaxon):0.77

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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