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Chemical ID: 3991195
Chemical ID:
3991195
Name [?]:
N-(2,6-diethylphenyl)-3-nitrido-propanamide
SMILES [?]:
CCc1cccc(c1NC(=O)CC#N)CC
InChi [?]:
InChI=1/C13H16N2O/c1-3-10-6-5-7-11(4-2)13(10)15-12(16)8-9-14/h5-7H,3-4,8H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,16,2,15,5,4,6,12,13,3,7,10,8,14,9,11/E:(1,2)(3,4)(6,7)(10,11)/rA:16nCCCCCCCCNCOCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;t13;s7;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.15235 |
Area: | 417.049 |
Solvation: | -3.27387 |
Coulombic: | -21.8227 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 216.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.98 |
LogP (Chemaxon): | 2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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