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Chemical ID: 4885446
Chemical ID:
4885446
Name [?]:
7-(4-methoxyphenyl)-4-(4-phenylphenyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene
SMILES [?]:
COc1ccc(cc1)c2nnc3n2N=C(CS3)c4ccc(cc4)c5ccccc5
InChi [?]:
InChI=1/C23H18N4OS/c1-28-20-13-11-19(12-14-20)22-24-25-23-27(22)26-21(15-29-23)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,26,28,25,29,20,22,19,23,5,7,4,8,16,24,21,18,6,3,15,9,12,10,11,14,13,2,17/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCOCCCCCCCNNCNNCCSCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;d14;s15;s12s16;s15;s18;d19;s20;d21;d18s22;s21;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8938 |
Area: | 607.249 |
Solvation: | -3.28739 |
Coulombic: | -22.5445 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.481 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.88 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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