Chemical ID: 5128874

C1CCc2c(c3c(=O)[nH]c(nc3s2)SCC#N)C1
Chemical ID:
5128874
Name [?]:
None
SMILES [?]:
C1CCc2c(c3c(=O)[nH]c(nc3s2)SCC#N)C1
InChi [?]:
InChI=1/C12H11N3OS2/c13-5-6-17-12-14-10(16)9-7-3-1-2-4-8(7)18-11(9)15-12/h1-4,6H2,(H,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,18,3,16,15,5,4,6,7,12,10,17,9,11,8,14,13/rA:18nCCCCCCCONCNCSSCCNC/rB:s1;s2;s3;d4;s5;s6;d7;s7;s9;d10;d6s11;s4s12;s10;s14;s15;t16;s1s5;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H11N3OS2
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:9.19605
Area:446.036
Solvation:-1.95485
Coulombic:-29.9622
Bond Count [?]
All:20
Single:15
Double:4
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:277.367
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:0.4
LogP (Chemaxon):2.66

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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