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Chemical ID: 4193844
Chemical ID:
4193844
Name [?]:
N,N-diethylbenzo[1,3]dioxole-5-carboxamide
SMILES [?]:
CCN(CC)C(=O)c1ccc2c(c1)OCO2
InChi [?]:
InChI=1/C12H15NO3/c1-3-13(4-2)12(14)9-5-6-10-11(7-9)16-8-15-10/h5-7H,3-4,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,9,10,13,15,8,11,12,6,3,7,16,14/E:(1,2)(3,4)/rA:16nCCNCCCOCCCCCCOCO/rB:s1;s2;s3;s4;s3;d6;s6;s8;d9;s10;d11;d8s12;s12;s14;s11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.73441 |
Area: | 393.204 |
Solvation: | -3.09569 |
Coulombic: | -33.455 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 221.252 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.17 |
LogP (Chemaxon): | 1.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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