Chemical ID: 6214632

COc1ccc(c2c1cccc2)S(=O)(=O)N3CCc4ccccc4C3
Chemical ID:
6214632
Name [?]:
2-[(4-methoxy-1-naphthyl)sulfonyl]-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1ccc(c2c1cccc2)S(=O)(=O)N3CCc4ccccc4C3
InChi [?]:
InChI=1/C20H19NO3S/c1-24-19-10-11-20(18-9-5-4-8-17(18)19)25(22,23)21-13-12-15-6-2-3-7-16(15)14-21/h2-11H,12-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,22,10,11,20,23,9,12,4,5,18,17,25,19,24,8,7,3,6,16,14,15,2,13/E:(22,23)/CRV:25.6/rA:25cCOCCCCCCCCCCSOONCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s7d11;s6;d13;d13;s13;s16;s17;s18;s19;d20;s21;d22;d19s23;s16s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19NO3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:9.34873
Area:504.284
Solvation:-3.25838
Coulombic:-17.3018
Bond Count [?]
All:28
Single:18
Double:10
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:353.436
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.85
LogP (Chemaxon):3.68

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