Chemical ID: 4914510

c1ccc2c(c1)-n3cccc3C(S2)C#N
Chemical ID:
4914510
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-n3cccc3C(S2)C#N
InChi [?]:
InChI=1/C12H8N2S/c13-8-12-10-5-3-7-14(10)9-4-1-2-6-11(9)15-12/h1-7,12H
InChi Info:
AuxInfo=1/0/N:1,2,9,6,10,3,8,14,5,11,4,12,15,7,13/rA:15cCCCCCCNCCCCCSCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s7d10;s11;s4s12;s12;t14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H8N2S
All Atoms:15
Heavy Atoms:15
Chiral Atoms:1
ZAP Information [?]
Total:7.53984
Area:366.656
Solvation:-1.62655
Coulombic:-10.3968
Bond Count [?]
All:17
Single:11
Double:5
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:212.271
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:2.14
LogP (Chemaxon):2.61

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Experimental Annotations

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Descriptor Annotations

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