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Chemical ID: 4105128
Chemical ID:
4105128
Name [?]:
7-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
c1cc(ccc1Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)Cl)Cl
InChi [?]:
InChI=1/C19H12Cl2N2OS/c20-14-5-1-12(2-6-14)9-23-11-22-18-17(19(23)24)16(10-25-18)13-3-7-15(21)8-4-13/h1-8,10-11H,9H2
InChi Info:
AuxInfo=1/0/N:1,5,19,23,2,4,20,22,7,16,9,6,18,3,21,15,12,11,13,25,24,10,8,14,17/E:(1,2)(3,4)(5,6)(7,8)/rA:25nCCCCCCCNCNCCCOCCSCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s15;s18;d19;s20;d21;d18s22;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H12Cl2N2OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.99 |
Area: | 563.593 |
Solvation: | -2.09986 |
Coulombic: | -25.6695 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 387.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.0 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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