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Chemical ID: 5847147
Chemical ID:
5847147
Name [?]:
4-(benzo[1,3]dioxol-5-ylmethyl)morpholine-3,5-dione
SMILES [?]:
c1cc2c(cc1CN3C(=O)COCC3=O)OCO2
InChi [?]:
InChI=1/C12H11NO5/c14-11-5-16-6-12(15)13(11)4-8-1-2-9-10(3-8)18-7-17-9/h1-3H,4-7H2
InChi Info:
AuxInfo=1/0/N:1,2,5,7,11,13,17,6,3,4,9,14,8,10,15,12,18,16/E:(5,6)(11,12)(14,15)/rA:18nCCCCCCCNCOCOCCOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;s12;s8s13;d14;s4;s16;s3s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11NO5 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.16426 |
Area: | 400.562 |
Solvation: | -4.84978 |
Coulombic: | -50.3578 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 249.219 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.13 |
LogP (Chemaxon): | 0.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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