Chemical ID: 6742300

c1ccc(cc1)c2c([n+]3cc(ccc3[nH]2)Cl)NC(=O)c4ccc(cc4)Cl
Chemical ID:
6742300
Name [?]:
4-chloro-N-(3-chloro-8-phenyl-7-aza-1-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraen-9-yl)-benzamide
SMILES [?]:
c1ccc(cc1)c2c([n+]3cc(ccc3[nH]2)Cl)NC(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H13Cl2N3O/c21-15-8-6-14(7-9-15)20(26)24-19-18(13-4-2-1-3-5-13)23-17-11-10-16(22)12-25(17)19/h1-12H,(H,24,26)/p+1
InChi Info:
AuxInfo=1/5/N:1,2,6,3,5,21,25,22,24,12,13,10,4,20,23,11,14,7,8,18,26,16,15,17,9,19/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCCCCCCCCN+CCCCCNClNCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s11;s8;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H14Cl2N3O+
All Atoms:40
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:-12.2511
Area:581.436
Solvation:-26.787
Coulombic:-18.208
Bond Count [?]
All:29
Single:18
Double:11
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:383.25
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.9
LogP (Chemaxon):2.27

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