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Chemical ID: 7457573
Chemical ID:
7457573
Name [?]:
3-(2-bromophenoxy)-8-(dimethylammoniomethyl)-2-methyl-4-oxo-chromen-7-olate
SMILES [?]:
Cc1c(c(=O)c2ccc(c(c2o1)C[NH+](C)C)[O-])Oc3ccccc3Br
InChi [?]:
InChI=1/C19H18BrNO4/c1-11-18(25-16-7-5-4-6-14(16)20)17(23)12-8-9-15(22)13(10-21(2)3)19(12)24-11/h4-9,22H,10H2,1-3H3
InChi Info:
AuxInfo=1/1/N:1,15,16,22,21,23,20,7,8,13,2,6,10,24,9,19,4,3,11,25,14,17,5,12,18/E:(2,3)/rA:25nCCCCOCCCCCCOCN+CCO-OCCCCCCBr/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;d6s10;s2s11;s10;s13;s14;s14;s9;s3;s18;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18BrNO4 |
All Atoms: | 43 |
Heavy Atoms: | 25 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -16.2429 |
Area: | 535.561 |
Solvation: | -29.632 |
Coulombic: | -28.8817 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.86 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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