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Chemical ID: 3982574
Chemical ID:
3982574
Name [?]:
5-(4-cyanophenyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-pyrrole-3-carboxamide
SMILES [?]:
Cc1c(cc(n1Cc2ccc(cc2)OC)c3ccc(cc3)C#N)C(=O)N
InChi [?]:
InChI=1/C21H19N3O2/c1-14-19(21(23)25)11-20(17-7-3-15(12-22)4-8-17)24(14)13-16-5-9-18(26-2)10-6-16/h3-11H,13H2,1-2H3,(H2,23,25)
InChi Info:
AuxInfo=1/1/N:1,15,18,20,9,13,17,21,10,12,4,22,7,2,19,8,16,11,3,5,24,23,26,6,25,14/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCNCCCCCCCOCCCCCCCCNCON/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;s5;s16;d17;s18;d19;d16s20;s19;t22;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.77642 |
Area: | 561.418 |
Solvation: | -4.25902 |
Coulombic: | -43.4903 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 345.395 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.46 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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