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Chemical ID: 4216449
Chemical ID:
4216449
Name [?]:
8-(4-chlorophenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
c1ccn2cc(nc2c1)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C13H9ClN2/c14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,9,11,15,12,14,3,5,10,13,6,8,16,7,4/E:(4,5)(6,7)/rA:16nCCCNCCNCCCCCCCCCl/rB:s1;d2;s3;s4;d5;s6;s4d7;d1s8;s6;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9ClN2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.46591 |
Area: | 402.603 |
Solvation: | -1.59916 |
Coulombic: | -13.146 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 228.677 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.57 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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