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Chemical ID: 5258394
Chemical ID:
5258394
Name [?]:
(4-bromo-3-methoxycarbonyl-phenyl)ammonium
SMILES [?]:
COC(=O)c1cc(ccc1Br)[NH3+]
InChi [?]:
InChI=1/C8H8BrNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,8,9,6,7,5,10,3,11,12,4,2/rA:12nCOCOCCCCCCBrN+/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s7;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H9BrNO2+ |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.0383 |
Area: | 337.332 |
Solvation: | -42.4716 |
Coulombic: | 27.2172 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 231.067 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.94 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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