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Chemical ID: 6422040
Chemical ID:
6422040
Name [?]:
1-(1-methyl-2,3,4,5-tetrahydropyrrol-1-yl)bicyclo[3.2.0]heptane-7-carbonitrile
SMILES [?]:
C[N+]1(CCCC1)C23CCCC2CC3C#N
InChi [?]:
InChI=1/C13H21N2/c1-15(7-2-3-8-15)13-6-4-5-11(13)9-12(13)10-14/h11-12H,2-9H2,1H3/q+1
InChi Info:
AuxInfo=1/0/N:1,4,5,9,10,8,3,6,12,14,11,13,7,15,2/E:(2,3)(7,8)/CRV:15+1/rA:15cCN+CCCCCCCCCCCCN/rB:s1;s2;s3;s4;s2s5;s2;s7;s8;s9;s7s10;s11;s7s12;s13;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H21N2+ |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -17.7382 |
Area: | 339.573 |
Solvation: | -26.2275 |
Coulombic: | 22.0557 |
Bond Count [?]
All: | 17 |
Single: | 16 |
Double: | 0 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 205.319 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.09 |
LogP (Chemaxon): | -3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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