Chemical ID: 4757812

c1ccc2c(c1)-c3c(c(c(c(=O)[nH]3)C#N)c4cccnc4)CS2
Chemical ID:
4757812
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-c3c(c(c(c(=O)[nH]3)C#N)c4cccnc4)CS2
InChi [?]:
InChI=1/C18H11N3OS/c19-8-13-16(11-4-3-7-20-9-11)14-10-23-15-6-2-1-5-12(15)17(14)21-18(13)22/h1-7,9H,10H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,6,3,19,14,21,22,16,5,10,8,4,9,7,11,15,20,13,12,23/rA:23nCCCCCCCCCCCONCNCCCCNCCS/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s10;d11;s7s11;s10;t14;s9;s16;d17;s18;d19;d16s20;s8;s4s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H11N3OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.07432
Area:483.819
Solvation:-3.02116
Coulombic:-29.8464
Bond Count [?]
All:26
Single:16
Double:9
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:317.366
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.17
LogP (Chemaxon):2.46

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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