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Chemical ID: 7391613
Chemical ID:
7391613
Name [?]:
2-chloro-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-propan-1-one
SMILES [?]:
CC(C(=O)N1CCc2cc(c(cc2C1)OC)OC)Cl
InChi [?]:
InChI=1/C14H18ClNO3/c1-9(15)14(17)16-5-4-10-6-12(18-2)13(19-3)7-11(10)8-16/h6-7,9H,4-5,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,16,7,6,9,12,14,2,8,13,10,11,3,19,5,4,17,15/rA:19cCCCONCCCCCCCCCOCOCCl/rB:s1;s2;d3;s3;s5;s6;s7;s8;d9;s10;d11;d8s12;s5s13;s11;s15;s10;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18ClNO3 |
All Atoms: | 37 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.68371 |
Area: | 462.114 |
Solvation: | -5.86915 |
Coulombic: | -29.8441 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 283.75 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.5 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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