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Chemical ID: 5428498
Chemical ID:
5428498
Name [?]:
N-allyl-5,6-dichloro-pyridine-3-carboxamide
SMILES [?]:
C=CCNC(=O)c1cc(c(nc1)Cl)Cl
InChi [?]:
InChI=1/C9H8Cl2N2O/c1-2-3-12-9(14)6-4-7(10)8(11)13-5-6/h2,4-5H,1,3H2,(H,12,14)
InChi Info:
AuxInfo=1/1/N:1,2,3,8,12,7,9,10,5,14,13,4,11,6/rA:14nCCCNCOCCCCNCClCl/rB:d1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s10;s9;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8Cl2N2O |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.3706 |
Area: | 406.77 |
Solvation: | -1.79865 |
Coulombic: | -29.0453 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 231.078 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.12 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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