Chemical ID: 4369618

COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N2CCc3ccccc3C2
Chemical ID:
4369618
Name [?]:
2-(4-methoxy-3-nitro-phenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N2CCc3ccccc3C2
InChi [?]:
InChI=1/C16H16N2O5S/c1-23-16-7-6-14(10-15(16)18(19)20)24(21,22)17-9-8-12-4-2-3-5-13(12)11-17/h2-7,10H,8-9,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,21,19,22,5,4,17,16,7,24,18,23,6,8,3,15,9,10,11,13,14,2,12/E:(19,20)(21,22)/CRV:18.5,24.6/rA:24cCOCCCCCCN+OO-SOONCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;d12;s12;s15;s16;s17;s18;d19;s20;d21;d18s22;s15s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16N2O5S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:2.10251
Area:513.077
Solvation:-10.7244
Coulombic:-23.4374
Bond Count [?]
All:26
Single:17
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:348.375
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:2.35
LogP (Chemaxon):2.63

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