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Chemical ID: 4908772
Chemical ID:
4908772
Name [?]:
7,8-dimethyl-1,4-diazabicyclo[3.3.0]octa-5,7-diene-6-carbonitrile
SMILES [?]:
Cc1c(n2c(c1C#N)NCC2)C
InChi [?]:
InChI=1/C9H11N3/c1-6-7(2)12-4-3-11-9(12)8(6)5-10/h11H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,10,11,7,2,3,6,5,8,9,4/rA:12nCCCNCCCNNCCC/rB:s1;d2;s3;s4;s2d5;s6;t7;s5;s9;s4s10;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11N3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.70979 |
Area: | 331.295 |
Solvation: | -1.57258 |
Coulombic: | -19.8001 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 161.204 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.07 |
LogP (Chemaxon): | 0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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