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Chemical ID: 5121718
Chemical ID:
5121718
Name [?]:
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,4-dimethoxyphenyl)-methanone
SMILES [?]:
CC1c2cc(c(cc2CCN1C(=O)c3ccc(cc3OC)OC)OC)OC
InChi [?]:
InChI=1/C21H25NO5/c1-13-17-12-20(27-5)19(26-4)10-14(17)8-9-22(13)21(23)16-7-6-15(24-2)11-18(16)25-3/h6-7,10-13H,8-9H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,23,21,25,27,16,15,9,10,7,18,4,2,8,17,14,3,19,6,5,12,11,13,22,20,24,26/rA:27cCCCCCCCCCCNCOCCCCCCOCOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s2s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s20;s17;s22;s6;s24;s5;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.77315 |
Area: | 564.433 |
Solvation: | -8.33768 |
Coulombic: | -44.4035 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 371.427 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.04 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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