Chemical ID: 4969751

c1cc(c(cc1c2c(n3ccsc3n2)C=O)Cl)Cl
Chemical ID:
4969751
Name [?]:
7-(3,4-dichlorophenyl)-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-triene-8-carbaldehyde
SMILES [?]:
c1cc(c(cc1c2c(n3ccsc3n2)C=O)Cl)Cl
InChi [?]:
InChI=1/C12H6Cl2N2OS/c13-8-2-1-7(5-9(8)14)11-10(6-17)16-3-4-18-12(16)15-11/h1-6H
InChi Info:
AuxInfo=1/0/N:1,2,10,11,5,15,6,3,4,8,7,13,18,17,14,9,16,12/rA:18nCCCCCCCCNCCSCNCOClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;s9s12;s7d13;s8;d15;s4;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H6Cl2N2OS
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.62206
Area:453.621
Solvation:-2.71847
Coulombic:-20.3297
Bond Count [?]
All:20
Single:13
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:297.16
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.21
LogP (Chemaxon):3.55

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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