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Chemical ID: 6472709
Chemical ID:
6472709
Name [?]:
7-benzylidene-2-(4-bromophenyl)-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5-dien-8-one
SMILES [?]:
c1ccc(cc1)C=C2C(=O)N3C(=CSC3=N2)c4ccc(cc4)Br
InChi [?]:
InChI=1/C18H11BrN2OS/c19-14-8-6-13(7-9-14)16-11-23-18-20-15(17(22)21(16)18)10-12-4-2-1-3-5-12/h1-11H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,18,22,19,21,7,13,4,17,20,8,12,9,15,23,16,11,10,14/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCCCCONCCSCNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;d12;s13;s11s14;s8d15;s12;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11BrN2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9663 |
Area: | 507.401 |
Solvation: | -1.71874 |
Coulombic: | -26.7365 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 383.263 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.91 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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