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Chemical ID: 4571097
Chemical ID:
4571097
Name [?]:
N-[2-[7-methoxy-6-(3-oxo-3-phenyl-prop-1-enyl)-benzo[1,3]dioxol-5-yl]ethyl]-N-methyl-acetamide
SMILES [?]:
CC(=O)N(C)CCc1cc2c(c(c1C=CC(=O)c3ccccc3)OC)OCO2
InChi [?]:
InChI=1/C22H23NO5/c1-15(24)23(2)12-11-17-13-20-22(28-14-27-20)21(26-3)18(17)9-10-19(25)16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,25,21,20,22,19,23,14,15,7,6,9,27,2,18,8,13,16,10,12,11,4,3,17,24,28,26/E:(5,6)(7,8)/rA:28nCCONCCCCCCCCCCCCOCCCCCCOCOCO/rB:s1;d2;s2;s4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s12;s24;s11;s26;s10s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23NO5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.88424 |
Area: | 591.986 |
Solvation: | -5.91539 |
Coulombic: | -48.8225 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 381.422 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.22 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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