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Chemical ID: 4632609
Chemical ID:
4632609
Name [?]:
1-[8-(4-ethylphenyl)-6-phenyl-4-(p-tolyl)-1-thia-3,4,6,7-tetrazaspiro[4.5]deca-2,7,9-trien-2-yl]ethanone
SMILES [?]:
CCc1ccc(cc1)C2=NN(C3(C=C2)N(N=C(S3)C(=O)C)c4ccc(cc4)C)c5ccccc5
InChi [?]:
InChI=1/C28H26N4OS/c1-4-22-12-14-23(15-13-22)26-18-19-28(31(29-26)24-8-6-5-7-9-24)32(30-27(34-28)21(3)33)25-16-10-20(2)11-17-25/h5-19H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,21,2,32,31,33,30,34,24,26,4,8,5,7,23,27,14,13,25,19,3,6,29,22,9,17,12,10,16,11,15,20,18/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:34cCCCCCCCCCNNCCCNNCSCOCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s12;s9d13;s12;s15;d16;s12s17;s17;d19;s19;s15;s22;d23;s24;d25;d22s26;s25;s11;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N4OS |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5893 |
Area: | 677.112 |
Solvation: | -3.33848 |
Coulombic: | -25.7765 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 466.598 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 7.14 |
LogP (Chemaxon): | 8.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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