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Chemical ID: 6840833
Chemical ID:
6840833
Name [?]:
8-(2-chlorophenyl)-2-(4-cyanophenyl)-4-methylene-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3ccccc3Cl)N1)c4ccc(cc4)C#N)C(=O)N
InChi [?]:
InChI=1/C20H15ClN6O/c1-11-16(18(23)28)17(13-8-6-12(10-22)7-9-13)27-20(24-11)25-19(26-27)14-4-2-3-5-15(14)21/h2-9,16-17H,1H2,(H2,23,28)(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,12,13,11,14,20,22,19,23,24,2,21,18,10,15,3,4,26,8,6,16,25,28,17,7,9,5,27/E:(6,7)(8,9)/rA:28cCCCCNCNCNCCCCCCClNCCCCCCCNCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s15;s2s6;s4;s18;d19;s20;d21;d18s22;s21;t24;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15ClN6O |
All Atoms: | 43 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.5579 |
Area: | 584.102 |
Solvation: | -3.04464 |
Coulombic: | -55.4343 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 390.826 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.42 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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