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Chemical ID: 4650606
Chemical ID:
4650606
Name [?]:
4-methyl-2-phenyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene
SMILES [?]:
CC1=CC(n2c(ncn2)N1)c3ccccc3
InChi [?]:
InChI=1/C12H12N4/c1-9-7-11(10-5-3-2-4-6-10)16-12(15-9)13-8-14-16/h2-8,11H,1H3,(H,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,12,16,3,8,2,11,4,6,7,9,10,5/E:(3,4)(5,6)/rA:16cCCCCNCNCNNCCCCCC/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s2s6;s4;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.51157 |
Area: | 380.909 |
Solvation: | -2.01115 |
Coulombic: | -24.2003 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 212.251 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.3 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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