Chemical ID: 6509044

CC(=O)CC(=O)NCc1ccc2c(c1)OCO2
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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