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Chemical ID: 4100288
Chemical ID:
4100288
Name [?]:
N-benzylpyridine-2-carboxamide
SMILES [?]:
c1ccc(cc1)CNC(=O)c2ccccn2
InChi [?]:
InChI=1/C13H12N2O/c16-13(12-8-4-5-9-14-12)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,14,3,5,12,15,7,4,11,9,16,8,10/E:(2,3)(6,7)/rA:16nCCCCCCCNCOCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N2O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.41574 |
Area: | 408.003 |
Solvation: | -1.78433 |
Coulombic: | -30.308 |
Bond Count [?]
All: | 17 |
Single: | 10 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 212.247 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.97 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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