ChemDB: Chemical Search
Download
Chemical ID: 3941396
Chemical ID:
3941396
Name [?]:
1-[4-(7-phenyl-9-thia-3,5,8-triazabicyclo[4.3.0]nona-2,4,7,10-tetraen-2-yl)piperazin-1-yl]ethanone
SMILES [?]:
CC(=O)N1CCN(CC1)c2c3c(c(ns3)c4ccccc4)ncn2
InChi [?]:
InChI=1/C17H17N5OS/c1-12(23)21-7-9-22(10-8-21)17-16-15(18-11-19-17)14(20-24-16)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,5,9,6,8,23,2,16,13,12,11,10,22,24,14,4,7,3,15/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCCONCCNCCCCCCNSCCCCCCNCN/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s7;s10;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s12;d22;d10s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N5OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.87397 |
Area: | 521.168 |
Solvation: | -3.15523 |
Coulombic: | -37.071 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 339.416 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.36 |
LogP (Chemaxon): | 2.48 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|