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Chemical ID: 4104516
Chemical ID:
4104516
Name [?]:
N-[(4-methoxyphenyl)methyl]-3-methyl-benzofuran-2-carboxamide
SMILES [?]:
Cc1c2ccccc2oc1C(=O)NCc3ccc(cc3)OC
InChi [?]:
InChI=1/C18H17NO3/c1-12-15-5-3-4-6-16(15)22-17(12)18(20)19-11-13-7-9-14(21-2)10-8-13/h3-10H,11H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,22,5,6,4,7,16,20,17,19,14,2,15,18,3,8,10,11,13,12,21,9/E:(7,8)(9,10)/rA:22nCCCCCCCCOCCONCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41997 |
Area: | 505.488 |
Solvation: | -3.21724 |
Coulombic: | -40.3171 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 295.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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