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Chemical ID: 4893743
Chemical ID:
4893743
Name [?]:
4-chloro-5-azabicyclo[4.3.0]nona-2,4,10-triene-3-carbonitrile
SMILES [?]:
c1c2c(nc(c1C#N)Cl)CCC2
InChi [?]:
InChI=1/C9H7ClN2/c10-9-7(5-11)4-6-2-1-3-8(6)12-9/h4H,1-3H2
InChi Info:
AuxInfo=1/0/N:11,12,10,1,7,2,6,3,5,9,8,4/rA:12nCCCNCCCNClCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s5;s3;s10;s2s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7ClN2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21155 |
Area: | 337.076 |
Solvation: | -1.21535 |
Coulombic: | -9.13564 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 178.618 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.55 |
LogP (Chemaxon): | 2.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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