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Chemical ID: 7301979
Chemical ID:
7301979
Name [?]:
methyl 2,4-dimethyl-5-(4-phenylpiperazin-1-yl)carbonyl-1H-pyrrole-3-carboxylate
SMILES [?]:
Cc1c(c([nH]c1C(=O)N2CCN(CC2)c3ccccc3)C)C(=O)OC
InChi [?]:
InChI=1/C19H23N3O3/c1-13-16(19(24)25-3)14(2)20-17(13)18(23)22-11-9-21(10-12-22)15-7-5-4-6-8-15/h4-8,20H,9-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,25,18,17,19,16,20,11,13,10,14,2,4,15,3,6,7,22,5,12,9,8,23,24/E:(5,6)(7,8)(9,10)(11,12)/rA:25nCCCCNCCONCCNCCCCCCCCCCOOC/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s4;s3;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N3O3 |
All Atoms: | 48 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4548 |
Area: | 556.907 |
Solvation: | -3.46791 |
Coulombic: | -54.9251 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 341.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.42 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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