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Chemical ID: 5269400
Chemical ID:
5269400
Name [?]:
8-[(benzyl-methyl-amino)methyl]-7-hydroxy-3-(4-methoxyphenyl)-chromen-4-one
SMILES [?]:
CN(Cc1ccccc1)Cc2c(ccc3c2occ(c3=O)c4ccc(cc4)OC)O
InChi [?]:
InChI=1/C25H23NO4/c1-26(14-17-6-4-3-5-7-17)15-21-23(27)13-12-20-24(28)22(16-30-25(20)21)18-8-10-19(29-2)11-9-18/h3-13,16,27H,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,7,6,8,5,9,23,27,24,26,14,13,3,10,18,4,22,25,15,11,19,12,20,16,2,30,21,28,17/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCNCCCCCCCCCCCCCCOCCCOCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s15s19;d20;s19;s22;d23;s24;d25;d22s26;s25;s28;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23NO4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5278 |
Area: | 619.803 |
Solvation: | -4.96729 |
Coulombic: | -46.3841 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.51 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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