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Chemical ID: 6320855
Chemical ID:
6320855
Name [?]:
N-benzo[1,3]dioxol-5-yl-3-phenyl-prop-2-enamide
SMILES [?]:
c1ccc(cc1)C=CC(=O)Nc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C16H13NO3/c18-16(9-6-12-4-2-1-3-5-12)17-13-7-8-14-15(10-13)20-11-19-14/h1-10H,11H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,13,14,8,17,19,4,12,15,16,9,11,10,20,18/E:(2,3)(4,5)/rA:20nCCCCCCCCCONCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.57719 |
Area: | 448.279 |
Solvation: | -3.6298 |
Coulombic: | -38.1712 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 267.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.02 |
LogP (Chemaxon): | 3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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