Chemical ID: 5683507

COc1ccc(cc1)c2cn3cc(ccc3[nH+]2)Cl
Chemical ID:
5683507
Name [?]:
3-chloro-8-(4-methoxyphenyl)-1-aza-7-azoniabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
COc1ccc(cc1)c2cn3cc(ccc3[nH+]2)Cl
InChi [?]:
InChI=1/C14H11ClN2O/c1-18-12-5-2-10(3-6-12)13-9-17-8-11(15)4-7-14(17)16-13/h2-9H,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,7,14,4,8,15,12,10,6,13,3,9,16,18,17,11,2/E:(2,3)(5,6)/rA:18nCOCCCCCCCCNCCCCCN+Cl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H12ClN2O+
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-22.9093
Area:441.268
Solvation:-33.941
Coulombic:-7.54752
Bond Count [?]
All:20
Single:13
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:259.711
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.55
LogP (Chemaxon):3.69

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