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Chemical ID: 4085837
Chemical ID:
4085837
Name [?]:
N,3-dibenzo[1,3]dioxol-5-ylprop-2-enamide
SMILES [?]:
c1cc2c(cc1C=CC(=O)Nc3ccc4c(c3)OCO4)OCO2
InChi [?]:
InChI=1/C17H13NO5/c19-17(18-12-3-5-14-16(8-12)23-10-21-14)6-2-11-1-4-13-15(7-11)22-9-20-13/h1-8H,9-10H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,7,13,2,14,8,5,17,22,19,6,12,3,15,4,16,9,11,10,23,20,21,18/rA:23nCCCCCCCCCONCCCCCCOCOOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s4;s21;s3s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.14955 |
Area: | 486.685 |
Solvation: | -5.01757 |
Coulombic: | -53.3221 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 311.289 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.78 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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