Chemical ID: 6840815

C=C1C(C(n2c(nc(n2)c3ccc(cc3)Cl)N1)c4cc[nH+]cc4)C(=O)N
Chemical ID:
6840815
Name [?]:
8-(4-chlorophenyl)-4-methylene-2-(1H-pyridin-4-yl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3ccc(cc3)Cl)N1)c4cc[nH+]cc4)C(=O)N
InChi [?]:
InChI=1/C18H15ClN6O/c1-10-14(16(20)26)15(11-6-8-21-9-7-11)25-18(22-10)23-17(24-25)12-2-4-13(19)5-3-12/h2-9,14-15H,1H2,(H2,20,26)(H,22,23,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,11,15,12,14,19,23,20,22,2,18,10,13,3,4,24,8,6,16,26,21,17,7,9,5,25/E:(2,3)(4,5)(6,7)(8,9)/rA:26cCCCCNCNCNCCCCCCClNCCCN+CCCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s13;s2s6;s4;s18;d19;s20;d21;d18s22;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16ClN6O+
All Atoms:42
Heavy Atoms:26
Chiral Atoms:2
ZAP Information [?]
Total:-21.4192
Area:553.061
Solvation:-35.2457
Coulombic:-41.6118
Bond Count [?]
All:29
Single:19
Double:10
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:367.812
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:2.45
LogP (Chemaxon):1.58

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue