Chemical ID: 7457573

Cc1c(c(=O)c2ccc(c(c2o1)C[NH+](C)C)[O-])Oc3ccccc3Br
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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