Chemical ID: 4450453

COc1cc2c(cc1OC)CN(CC2)C(=O)c3ccccc3Cl
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

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Descriptor Annotations

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