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Chemical ID: 5782285
Chemical ID:
5782285
Name [?]:
3-(4-chlorophenyl)amino-4-[(4-chlorophenyl)iminomethyl]-8-methyl-2,6-diazabicyclo[4.4.0]deca-1,3,7,9-tetraen-5-one
SMILES [?]:
Cc1ccc2nc(c(c(=O)n2c1)C=Nc3ccc(cc3)Cl)Nc4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H16Cl2N4O/c1-14-2-11-20-27-21(26-18-9-5-16(24)6-10-18)19(22(29)28(20)13-14)12-25-17-7-3-15(23)4-8-17/h2-13,26H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,17,19,25,27,16,20,24,28,4,13,12,2,18,26,15,23,8,5,7,9,21,29,14,22,6,11,10/E:(3,4)(5,6)(7,8)(9,10)/rA:29nCCCCCNCCCONCCNCCCCCCClNCCCCCCCl/rB:s1;s2;d3;s4;d5;s6;d7;s8;d9;s5s9;d2s11;s8;w13;s14;s15;d16;s17;d18;d15s19;s18;s7;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16Cl2N4O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6542 |
Area: | 602.869 |
Solvation: | -2.41749 |
Coulombic: | -40.8138 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 423.294 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.94 |
LogP (Chemaxon): | 6.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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