Chemical ID: 6840833

C=C1C(C(n2c(nc(n2)c3ccccc3Cl)N1)c4ccc(cc4)C#N)C(=O)N
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

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