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Chemical ID: 4683778
Chemical ID:
4683778
Name [?]:
2-benzotriazol-2-ylacetonitrile
SMILES [?]:
c1ccc2c(c1)nn(n2)CC#N
InChi [?]:
InChI=1/C8H6N4/c9-5-6-12-10-7-3-1-2-4-8(7)11-12/h1-4H,6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,11,10,5,4,12,7,9,8/E:(1,2)(3,4)(7,8)(10,11)/rA:12nCCCCCCNNNCCN/rB:s1;d2;s3;s4;d1s5;d5;s7;d4s8;s8;s10;t11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6N4 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.02159 |
Area: | 326.033 |
Solvation: | -2.12923 |
Coulombic: | -7.95221 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 158.16 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.12 |
LogP (Chemaxon): | 1.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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