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Chemical ID: 6451838
Chemical ID:
6451838
Name [?]:
10-phenyl-7,8,9-triazabicyclo[4.4.0]deca-2,4,7,9,11-pentaene
SMILES [?]:
c1ccc(cc1)c2c3ccccc3nnn2
InChi [?]:
InChI=1/C13H9N3/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)14-16-15-13/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,10,11,3,5,9,12,4,8,13,7,14,16,15/E:(2,3)(6,7)/rA:16nCCCCCCCCCCCCCNNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;d14;d7s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9N3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.92907 |
Area: | 369.707 |
Solvation: | -1.31362 |
Coulombic: | -6.35705 |
Bond Count [?]
All: | 18 |
Single: | 10 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 207.231 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.49 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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