Chemical ID: 7407101

c1ccc(cc1)CCc2nn3c(nnc3s2)c4cccnc4
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

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Descriptor Annotations

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