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Chemical ID: 4607100
Chemical ID:
4607100
Name [?]:
2-(2,2-dimethyl-3H-benzoimidazol-5-ylidene)propanedinitrile
SMILES [?]:
CC1(Nc2cc(=C(C#N)C#N)ccc2=N1)C
InChi [?]:
InChI=1/C12H10N4/c1-12(2)15-10-4-3-8(5-11(10)16-12)9(6-13)7-14/h3-5,16H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,12,13,5,8,10,6,7,14,4,2,9,11,15,3/E:(1,2)(6,7)(13,14)/rA:16nCCNCCCCCNCNCCCNC/rB:s1;s2;s3;d4;s5;d6;s7;t8;s7;t10;s6;d12;s4s13;s2d14;s2;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.05731 |
Area: | 405.158 |
Solvation: | -2.07164 |
Coulombic: | -23.6516 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 210.235 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.03 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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