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Chemical ID: 7456682
Chemical ID:
7456682
Name [?]:
3-(4-bromophenyl)-8-(dimethylammoniomethyl)-4-oxo-chromen-7-olate
SMILES [?]:
C[NH+](C)Cc1c(ccc2c1occ(c2=O)c3ccc(cc3)Br)[O-]
InChi [?]:
InChI=1/C18H16BrNO3/c1-20(2)9-14-16(21)8-7-13-17(22)15(10-23-18(13)14)11-3-5-12(19)6-4-11/h3-8,10,21H,9H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,17,21,18,20,8,7,4,12,16,19,9,5,13,6,14,10,22,2,23,15,11/E:(1,2)(3,4)(5,6)/rA:23nCN+CCCCCCCCOCCCOCCCCCCBrO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;d12;s9s13;d14;s13;s16;d17;s18;d19;d16s20;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16BrNO3 |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -16.1221 |
Area: | 510.995 |
Solvation: | -28.897 |
Coulombic: | -20.9252 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.68 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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