Chemical ID: 7275940

Cc1c(c2ccccc2[nH]1)C(=O)CSc3[nH]c4c(n3)cc(cn4)Cl
Chemical ID:
7275940
Name [?]:
2-[(4-chloro-2,7,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)-ethanone
SMILES [?]:
Cc1c(c2ccccc2[nH]1)C(=O)CSc3[nH]c4c(n3)cc(cn4)Cl
InChi [?]:
InChI=1/C17H13ClN4OS/c1-9-15(11-4-2-3-5-12(11)20-9)14(23)8-24-17-21-13-6-10(18)7-19-16(13)22-17/h2-7,20H,8H2,1H3,(H,19,21,22)
InChi Info:
AuxInfo=1/1/N:1,6,7,5,8,20,22,13,2,21,4,9,18,11,3,17,15,24,23,10,19,16,12,14/rA:24nCCCCCCCCCNCOCSCNCCNCCCNCl/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s3;d11;s11;s13;s14;s15;s16;s17;d15s18;d18;s20;d21;d17s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13ClN4OS
All Atoms:37
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.8325
Area:555.312
Solvation:-3.0503
Coulombic:-41.9568
Bond Count [?]
All:27
Single:18
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:356.83
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.53
LogP (Chemaxon):3.91

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