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Chemical ID: 7197150
Chemical ID:
7197150
Name [?]:
1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-ylmethyl-methyl-ammonium
SMILES [?]:
C[NH2+]Cc1cn2ccccc2n1
InChi [?]:
InChI=1/C9H11N3/c1-10-6-8-7-12-5-3-2-4-9(12)11-8/h2-5,7,10H,6H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,9,8,10,7,3,5,4,11,2,12,6/rA:12nCN+CCCNCCCCCN/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;s6s10;s4d11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H12N3+ |
All Atoms: | 24 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -27.7644 |
Area: | 329.976 |
Solvation: | -36.0138 |
Coulombic: | 25.8949 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 162.212 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 0.51 |
LogP (Chemaxon): | 1.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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