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Chemical ID: 6498303
Chemical ID:
6498303
Name [?]:
1-(1H-indol-3-yl)-3-phenyl-prop-2-en-1-one
SMILES [?]:
c1ccc(cc1)C=CC(=O)c2c[nH]c3c2cccc3
InChi [?]:
InChI=1/C17H13NO/c19-17(11-10-13-6-2-1-3-7-13)15-12-18-16-9-5-4-8-14(15)16/h1-12,18H
InChi Info:
AuxInfo=1/0/N:1,2,6,17,18,3,5,16,19,7,8,12,4,15,11,14,9,13,10/E:(2,3)(6,7)/rA:19nCCCCCCCCCOCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;d11;s12;s13;s11s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.37105 |
Area: | 430.858 |
Solvation: | -2.40039 |
Coulombic: | -21.7371 |
Bond Count [?]
All: | 21 |
Single: | 12 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 247.291 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.92 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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