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Chemical ID: 4305247
Chemical ID:
4305247
Name [?]:
3-(benzo[1,3]dioxol-5-ylmethylamino)-1-methyl-pyrrolidine-2,5-dione
SMILES [?]:
CN1C(=O)CC(C1=O)NCc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C13H14N2O4/c1-15-12(16)5-9(13(15)17)14-6-8-2-3-10-11(4-8)19-7-18-10/h2-4,9,14H,5-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,13,16,5,10,18,11,6,14,15,3,7,9,2,4,8,19,17/rA:19cCNCOCCCONCCCCCCCOCO/rB:s1;s2;d3;s3;s5;s2s6;d7;s6;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N2O4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.13756 |
Area: | 443.118 |
Solvation: | -4.94039 |
Coulombic: | -48.2413 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 262.261 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.63 |
LogP (Chemaxon): | 0.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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