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Chemical ID: 4884299
Chemical ID:
4884299
Name [?]:
9-(3-chlorophenyl)-3-(4-phenylphenyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C3=Nn4c(nnc4SC3)c5cccc(c5)Cl
InChi [?]:
InChI=1/C22H15ClN4S/c23-19-8-4-7-18(13-19)21-24-25-22-27(21)26-20(14-28-22)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-13H,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,24,3,5,23,25,8,12,9,11,27,21,4,7,10,22,26,13,16,19,28,17,18,14,15,20/E:(2,3)(5,6)(9,10)(11,12)/rA:28nCCCCCCCCCCCCCNNCNNCSCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;d16;s17;s15d18;s19;s13s20;s16;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15ClN4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.268 |
Area: | 608.018 |
Solvation: | -1.93241 |
Coulombic: | -16.3927 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 402.9 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.58 |
LogP (Chemaxon): | 5.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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