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Chemical ID: 4703041
Chemical ID:
4703041
Name [?]:
1-[7-(4-chlorophenyl)-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-trien-8-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
SMILES [?]:
c1cc(ccc1c2c(n3ccsc3n2)C=NOCc4ccc(c(c4)Cl)Cl)Cl
InChi [?]:
InChI=1/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2
InChi Info:
AuxInfo=1/0/N:20,1,5,2,4,21,10,11,24,15,18,19,6,3,22,23,8,7,13,27,26,25,16,14,9,17,12/E:(2,3)(4,5)/rA:27nCCCCCCCCNCCSCNCNOCCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;s9s12;s7d13;s8;w15;s16;s17;s18;s19;d20;s21;d22;d19s23;s23;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H12Cl3N3OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9201 |
Area: | 631.829 |
Solvation: | -2.87563 |
Coulombic: | -19.6728 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 436.742 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.38 |
LogP (Chemaxon): | 6.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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