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Chemical ID: 6552713
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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