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Chemical ID: 6742300
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
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Experimental Annotations
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Descriptor Annotations
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