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Chemical ID: 4690742
Chemical ID:
4690742
Name [?]:
2-(1,7,8-triazabicyclo[4.3.0]nona-6,8-dien-9-yl)acetonitrile
SMILES [?]:
C1CCn2c(nnc2CC#N)C1
InChi [?]:
InChI=1/C8H10N4/c9-5-4-8-11-10-7-3-1-2-6-12(7)8/h1-4,6H2
InChi Info:
AuxInfo=1/0/N:1,2,12,9,10,3,5,8,11,6,7,4/rA:12nCCCNCNNCCCNC/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;t10;s1s5;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H10N4 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.8387 |
Area: | 326.146 |
Solvation: | -2.31494 |
Coulombic: | -11.0364 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 162.192 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.47 |
LogP (Chemaxon): | -0.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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