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Chemical ID: 4450453
Chemical ID:
4450453
Name [?]:
(2-chlorophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-methanone
SMILES [?]:
COc1cc2c(cc1OC)CN(CC2)C(=O)c3ccccc3Cl
InChi [?]:
InChI=1/C18H18ClNO3/c1-22-16-9-12-7-8-20(11-13(12)10-17(16)23-2)18(21)14-5-3-4-6-15(14)19/h3-6,9-10H,7-8,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,19,20,18,21,14,13,4,7,11,5,6,17,22,3,8,15,23,12,16,2,9/rA:23nCOCCCCCCOCCNCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;s15;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18ClNO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.18178 |
Area: | 513.01 |
Solvation: | -5.64347 |
Coulombic: | -32.0707 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 331.793 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.31 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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