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Chemical ID: 7087960
Chemical ID:
7087960
Name [?]:
3-[4-(2-chloroacetyl)piperazin-1-yl]propanenitrile
SMILES [?]:
C1CN(CCN1CCC#N)C(=O)CCl
InChi [?]:
InChI=1/C9H14ClN3O/c10-8-9(14)13-6-4-12(5-7-13)3-1-2-11/h1,3-8H2
InChi Info:
AuxInfo=1/0/N:8,9,7,1,5,2,4,13,11,14,10,6,3,12/E:(4,5)(6,7)/rA:14nCCNCCNCCCNCOCCl/rB:s1;s2;s3;s4;s1s5;s6;s7;s8;t9;s3;d11;s11;s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H14ClN3O |
All Atoms: | 28 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.63408 |
Area: | 404.357 |
Solvation: | -3.47485 |
Coulombic: | -21.7495 |
Bond Count [?]
All: | 14 |
Single: | 12 |
Double: | 1 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 215.68 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | -0.62 |
LogP (Chemaxon): | -0.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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