Chemical ID: 4631779

CSc1ccc(cc1)c2[nH]c(=O)c3c4c(sc3n2)CCCC4
Chemical ID:
4631779
Name [?]:
None
SMILES [?]:
CSc1ccc(cc1)c2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChi [?]:
InChI=1/C17H16N2OS2/c1-21-11-8-6-10(7-9-11)15-18-16(20)14-12-4-2-3-5-13(12)22-17(14)19-15/h6-9H,2-5H2,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,5,7,4,8,6,3,14,15,13,9,11,17,10,18,12,2,16/E:(6,7)(8,9)/rA:22nCSCCCCCCCNCOCCCSCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;d14;s15;d13s16;d9s17;s15;s19;s20;s14s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16N2OS2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:11.0729
Area:510.59
Solvation:-1.69189
Coulombic:-29.3638
Bond Count [?]
All:25
Single:18
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:328.454
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.11
LogP (Chemaxon):4.49

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