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Chemical ID: 4217622
Chemical ID:
4217622
Name [?]:
6,7-dimethoxy-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1cc2c(cc1OC)CN(CC2)Cc3cccc(c3)Oc4ccccc4
InChi [?]:
InChI=1/C24H25NO3/c1-26-23-14-19-11-12-25(17-20(19)15-24(23)27-2)16-18-7-6-10-22(13-18)28-21-8-4-3-5-9-21/h3-10,13-15H,11-12,16-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,26,25,27,18,17,24,28,19,14,13,21,4,7,15,11,16,5,6,23,20,3,8,12,2,9,22/E:(4,5)(8,9)/rA:28cCOCCCCCCOCCNCCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25NO3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.17184 |
Area: | 601.244 |
Solvation: | -5.85925 |
Coulombic: | -28.8905 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 375.46 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.37 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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