Chemical ID: 5261412

c1ccc2c(c1)c3c([nH]2)c(=O)c(cs3)C#N
Chemical ID:
5261412
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)c(=O)c(cs3)C#N
InChi [?]:
InChI=1/C12H6N2OS/c13-5-7-6-16-12-8-3-1-2-4-9(8)14-10(12)11(7)15/h1-4,6,14H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,13,12,5,4,8,10,7,16,9,11,14/rA:16nCCCCCCCCNCOCCSCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;d10;s10;d12;s7s13;s12;t15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H6N2OS
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:7.4161
Area:387.141
Solvation:-2.26241
Coulombic:-23.7058
Bond Count [?]
All:18
Single:11
Double:6
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:226.255
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.14
LogP (Chemaxon):3.25

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Experimental Annotations

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Descriptor Annotations

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