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Chemical ID: 4206491
Chemical ID:
4206491
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)butanamide
SMILES [?]:
CCCC(=O)NCc1ccc2c(c1)OCO2
InChi [?]:
InChI=1/C12H15NO3/c1-2-3-12(14)13-7-9-4-5-10-11(6-9)16-8-15-10/h4-6H,2-3,7-8H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,3,9,10,13,7,15,8,11,12,4,6,5,16,14/rA:16nCCCCONCCCCCCCOCO/rB:s1;s2;s3;d4;s4;s6;s7;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: | 7.19168 |
Area: | 418.462 |
Solvation: | -3.26987 |
Coulombic: | -37.1814 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 221.252 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.0 |
LogP (Chemaxon): | 1.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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