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Chemical ID: 4969751
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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