Chemical ID: 6552713

c1ccc2c(c1)cccc2C3C=C(Nc4n3ncn4)c5ccc(cc5)Cl
Chemical ID:
6552713
Name [?]:
3-(4-chlorophenyl)-5-(1-naphthyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-3,7,9-triene
SMILES [?]:
c1ccc2c(c1)cccc2C3C=C(Nc4n3ncn4)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C21H15ClN4/c22-16-10-8-15(9-11-16)19-12-20(26-21(25-19)23-13-24-26)18-7-3-5-14-4-1-2-6-17(14)18/h1-13,20H,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,8,6,7,3,9,21,25,22,24,12,18,5,20,23,4,10,13,11,15,26,19,17,14,16/E:(8,9)(10,11)/rA:26cCCCCCCCCCCCCCNCNNCNCCCCCCCl/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s13;s14;s11s15;s16;d17;d15s18;s13;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H15ClN4
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:11.3317
Area:552.923
Solvation:-2.49142
Coulombic:-26.9696
Bond Count [?]
All:30
Single:19
Double:11
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:358.823
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:5.9
LogP (Chemaxon):4.56

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