ChemDB: Chemical Search
Download
Chemical ID: 4810344
Chemical ID:
4810344
Name [?]:
7-(3-chlorophenyl)-4-(3,4-dichlorophenyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene
SMILES [?]:
c1cc(cc(c1)Cl)c2nnc3n2N=C(CS3)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C16H9Cl3N4S/c17-11-3-1-2-10(6-11)15-20-21-16-23(15)22-14(8-24-16)9-4-5-12(18)13(19)7-9/h1-7H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,18,19,4,22,15,17,3,5,20,21,14,8,11,7,24,23,9,10,13,12,16/rA:24nCCCCCCClCNNCNNCCSCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;d10;s8s11;s12;d13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9Cl3N4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7623 |
Area: | 539.453 |
Solvation: | -1.72397 |
Coulombic: | -14.9264 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 395.694 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.89 |
LogP (Chemaxon): | 4.88 |
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 |
---|