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Chemical ID: 5281687
Chemical ID:
5281687
Name [?]:
8-[(benzyl-methyl-amino)methyl]-7-hydroxy-3-(4-methoxyphenoxy)-chromen-4-one
SMILES [?]:
CN(Cc1ccccc1)Cc2c(ccc3c2occ(c3=O)Oc4ccc(cc4)OC)O
InChi [?]:
InChI=1/C25H23NO5/c1-26(14-17-6-4-3-5-7-17)15-21-22(27)13-12-20-24(28)23(16-30-25(20)21)31-19-10-8-18(29-2)9-11-19/h3-13,16,27H,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,7,6,8,5,9,25,27,24,28,14,13,3,10,18,4,26,23,15,11,12,19,20,16,2,31,21,29,17,22/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCNCCCCCCCCCCCCCCOCCCOOCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s15s19;d20;s19;s22;s23;d24;s25;d26;d23s27;s26;s29;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23NO5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2229 |
Area: | 633.336 |
Solvation: | -5.61048 |
Coulombic: | -53.9732 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 417.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.45 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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