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Chemical ID: 6605800
Chemical ID:
6605800
Name [?]:
2-benzothiazol-2-yl-3-(p-tolyl)-2-(p-tolylmethyl)propanenitrile
SMILES [?]:
Cc1ccc(cc1)CC(Cc2ccc(cc2)C)(C#N)c3nc4ccccc4s3
InChi [?]:
InChI=1/C25H22N2S/c1-18-7-11-20(12-8-18)15-25(17-26,16-21-13-9-19(2)10-14-21)24-27-22-5-3-4-6-23(22)28-24/h3-14H,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,24,25,23,26,3,7,13,15,4,6,12,16,8,10,18,2,14,5,11,22,27,20,9,19,21,28/E:(1,2)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(20,21)/rA:28nCCCCCCCCCCCCCCCCCCNCNCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;t18;s9;d20;s21;s22;d23;s24;d25;d22s26;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2677 |
Area: | 573.709 |
Solvation: | -2.075 |
Coulombic: | -13.2943 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.522 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.79 |
LogP (Chemaxon): | 8.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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