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Chemical ID: 6512731
Chemical ID:
6512731
Name [?]:
3-oxo-N-(4-pyridylmethyl)butanamide
SMILES [?]:
CC(=O)CC(=O)NCc1ccncc1
InChi [?]:
InChI=1/C10H12N2O2/c1-8(13)6-10(14)12-7-9-2-4-11-5-3-9/h2-5H,6-7H2,1H3,(H,12,14)
InChi Info:
AuxInfo=1/1/N:1,10,14,11,13,4,8,2,9,5,12,7,3,6/E:(2,3)(4,5)/rA:14nCCOCCONCCCCNCC/rB:s1;d2;s2;s4;d5;s5;s7;s8;s9;d10;s11;d12;d9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12N2O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.47642 |
Area: | 382.242 |
Solvation: | -5.07963 |
Coulombic: | -27.9672 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 192.215 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.21 |
LogP (Chemaxon): | 0.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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