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Chemical ID: 7407101
Chemical ID:
7407101
Name [?]:
7-phenethyl-2-(3-pyridyl)-6-thia-1,3,4,8-tetrazabicyclo[3.3.0]octa-2,4,7-triene
SMILES [?]:
c1ccc(cc1)CCc2nn3c(nnc3s2)c4cccnc4
InChi [?]:
InChI=1/C16H13N5S/c1-2-5-12(6-3-1)8-9-14-20-21-15(18-19-16(21)22-14)13-7-4-10-17-11-13/h1-7,10-11H,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,19,3,5,18,7,8,20,22,4,17,9,12,15,21,13,14,10,11,16/E:(2,3)(5,6)/rA:22nCCCCCCCCCNNCNNCSCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s11;d12;s13;s11d14;s9s15;s12;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N5S |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0436 |
Area: | 515.818 |
Solvation: | -1.8518 |
Coulombic: | -18.27 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 307.374 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.8 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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