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Chemical ID: 4347456
Chemical ID:
4347456
Name [?]:
3,4-dihydro-1H-isoquinolin-2-yl-(2-methoxyphenyl)-methanone
SMILES [?]:
COc1ccccc1C(=O)N2CCc3ccccc3C2
InChi [?]:
InChI=1/C17H17NO2/c1-20-16-9-5-4-8-15(16)17(19)18-11-10-13-6-2-3-7-14(13)12-18/h2-9H,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,6,5,15,18,7,4,13,12,20,14,19,8,3,9,11,10,2/rA:20nCOCCCCCCCONCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s11s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.32488 |
Area: | 446.506 |
Solvation: | -3.83776 |
Coulombic: | -25.7198 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 267.322 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.04 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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