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Chemical ID: 7968176
Chemical ID:
7968176
Name [?]:
1-[isocyano-(4-methoxyphenyl)-methyl]sulfonyl-4-methyl-benzene
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)C(c2ccc(cc2)OC)[N+]#[C-]
InChi [?]:
InChI=1/C16H15NO3S/c1-12-4-10-15(11-5-12)21(18,19)16(17-2)13-6-8-14(20-3)9-7-13/h4-11,16H,1,3H3/t16-/m1/s1
InChi Info:
AuxInfo=1/0/N:1,21,19,3,7,13,17,14,16,4,6,2,12,15,5,11,20,9,10,18,8/E:(4,5)(6,7)(8,9)(10,11)(18,19)/it:im/CRV:2-1,17+1,21.6/rA:21cCCCCCCCSOOCCCCCCCOCN+C-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;d13;s14;d15;d12s16;s15;s18;s11;t20;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6887,-1.1989;.0245,-2.0709,-1.2065;.04,-2.7685,-.0132;.0373,-2.0839,1.1877;.0229,-.7016,1.1953;.0628,-4.5303,-.0229;-.5377,-4.8599,1.2221;-.5515,-4.8464,-1.2647;1.8342,-4.9207,-.0348;2.019,-6.4163,-.044;1.6019,-7.1698,1.0377;1.7706,-8.5409,1.0319;2.3585,-9.1617,-.0606;2.7757,-8.4035,-1.1449;2.6,-7.0332,-1.1364;2.5259,-10.5104,-.0684;3.1491,-10.842,-1.3109;2.4513,-4.3713,1.1323;2.9415,-3.9349,2.0596;
Chemical Details
Atom Count
Formula: | C12H11N3O3 |
All Atoms: | 36 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.76308 |
Area: | 486.859 |
Solvation: | -7.4084 |
Coulombic: | -18.109 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 301.361 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.28 |
LogP (Chemaxon): | 1.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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