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Chemical ID: 4144775
Chemical ID:
4144775
Name [?]:
3-benzo[1,3]dioxol-5-yl-N-(1-phenylethyl)prop-2-enamide
SMILES [?]:
CC(c1ccccc1)NC(=O)C=Cc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C18H17NO3/c1-13(15-5-3-2-4-6-15)19-18(20)10-8-14-7-9-16-17(11-14)22-12-21-16/h2-11,13H,12H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,8,15,13,16,12,19,21,2,14,3,17,18,10,9,11,22,20/E:(3,4)(5,6)/rA:22cCCCCCCCCNCOCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.74657 |
Area: | 494.403 |
Solvation: | -3.61352 |
Coulombic: | -39.9178 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 295.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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