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Chemical ID: 5559098
Chemical ID:
5559098
Name [?]:
1-(4-bromo-2-nitroso-phenyl)propan-1-one
SMILES [?]:
CCC(=O)c1ccc(cc1N=O)Br
InChi [?]:
InChI=1/C9H8BrNO2/c1-2-9(12)7-4-3-6(10)5-8(7)11-13/h3-5H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,6,9,8,5,10,3,13,11,4,12/rA:13nCCCOCCCCCCNOBr/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;d11;s8;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8BrNO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.52906 |
Area: | 359.32 |
Solvation: | -2.45394 |
Coulombic: | -9.02322 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 242.069 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.45 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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