Chemical ID: 5532290

c1ccc2c(c1)c(n[nH]c2=O)c3nnc4n3-c5ccccc5SC4
Chemical ID:
5532290
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(n[nH]c2=O)c3nnc4n3-c5ccccc5SC4
InChi [?]:
InChI=1/C17H11N5OS/c23-17-11-6-2-1-5-10(11)15(19-21-17)16-20-18-14-9-24-13-8-4-3-7-12(13)22(14)16/h1-8H,9H2,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,19,20,6,3,18,21,24,5,4,17,22,15,7,12,10,14,8,13,9,16,11,23/rA:24nCCCCCCCNNCOCNNCNCCCCCCSC/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;d10;s7;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s22;s15s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H11N5OS
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.84676
Area:483.132
Solvation:-2.23154
Coulombic:-34.0551
Bond Count [?]
All:28
Single:18
Double:10
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:333.368
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.91
LogP (Chemaxon):1.92

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