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Chemical ID: 6509044
Chemical ID:
6509044
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-3-oxo-butanamide
SMILES [?]:
CC(=O)CC(=O)NCc1ccc2c(c1)OCO2
InChi [?]:
InChI=1/C12H13NO4/c1-8(14)4-12(15)13-6-9-2-3-10-11(5-9)17-7-16-10/h2-3,5H,4,6-7H2,1H3,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,10,11,4,14,8,16,2,9,12,13,5,7,3,6,17,15/rA:17nCCOCCONCCCCCCCOCO/rB:s1;d2;s2;s4;d5;s5;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.68607 |
Area: | 424.839 |
Solvation: | -5.9349 |
Coulombic: | -40.215 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 235.236 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.22 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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