Chemical ID: 6715614

c1ccc2c(c1)C(=O)c3ccc(cc3S2(=O)=O)c4n[n-]nn4
Chemical ID:
6715614
Name [?]:
10,10-dioxo-3-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)thioxanthen-9-one
SMILES [?]:
c1ccc2c(c1)C(=O)c3ccc(cc3S2(=O)=O)c4n[n-]nn4
InChi [?]:
InChI=1/C14H8N4O3S/c19-13-9-3-1-2-4-11(9)22(20,21)12-7-8(5-6-10(12)13)14-15-17-18-16-14/h1-7H,(H,15,16,17,18,19)/p-1
InChi Info:
AuxInfo=1/6/N:1,2,6,3,11,10,13,12,5,9,4,14,7,18,19,22,20,21,8,16,17,15/E:(15,16)(17,18)(20,21)/CRV:22.6/rA:22nCCCCCCCOCCCCCCSOOCNN-NN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;d9s13;s4s14;d15;d15;s12;d18;s19;s20;s18d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H7N4O3S-
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:-28.4239
Area:463.077
Solvation:-40.0008
Coulombic:21.0808
Bond Count [?]
All:25
Single:14
Double:11
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:311.297
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.66
LogP (Chemaxon):1.59

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue