ChemDB: Chemical Search
Download
Chemical ID: 7968179
Chemical ID:
7968179
Name [?]:
1-[isocyano-(p-tolylsulfonyl)methyl]-2,3-dimethoxy-benzene
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)C(c2cccc(c2OC)OC)[N+]#[C-]
InChi [?]:
InChI=1/C17H17NO4S/c1-12-8-10-13(11-9-12)23(19,20)17(18-2)14-6-5-7-15(21-3)16(14)22-4/h5-11,17H,1,3-4H3/t17-/m1/s1
InChi Info:
AuxInfo=1/0/N:1,23,21,19,14,13,15,3,7,4,6,2,5,12,16,17,11,22,9,10,20,18,8/E:(8,9)(10,11)(19,20)/it:im/CRV:2-1,18+1,23.6/rA:23cCCCCCCCSOOCCCCCCCOCOCN+C-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;d13;s14;d15;d12s16;s17;s18;s16;s20;s11;t22;/rC:-.116,1.4769,.0344;-.0741,-.0288,-.014;.0554,-.6779,-1.2276;.0938,-2.059,-1.272;.0031,-2.7909,-.1029;-.1255,-2.1418,1.1108;-.1596,-.7606,1.1556;.0509,-4.5514,-.1596;-.6629,-4.9238,1.0113;-.4356,-4.8378,-1.4637;1.8203,-4.9218,-.01;2.0146,-6.4128,.0919;1.0572,-7.2711,-.4169;1.2322,-8.639,-.325;2.3653,-9.1554,.2765;3.3282,-8.3011,.7882;3.1548,-6.9234,.6902;4.0973,-6.0806,1.1911;4.9705,-5.748,.1098;4.443,-8.8072,1.3801;4.3322,-10.2307,1.3206;2.3417,-4.2919,1.1632;2.7558,-3.7915,2.0952;
Chemical Details
Atom Count
Formula: | C10H11N3O2 |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.66364 |
Area: | 502.826 |
Solvation: | -9.90701 |
Coulombic: | -22.8434 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 331.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.93 |
LogP (Chemaxon): | 1.13 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|