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Chemical ID: 5170582
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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