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Chemical ID: 4369618
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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