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Chemical ID: 5980286
Chemical ID:
5980286
Name [?]:
ethyl 4-[(5-ethyl-8-methyl-9-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl)carbonyl]piperazine-1-carboxylate
SMILES [?]:
CCc1c(cnc2n1nc(c2c3ccccc3)C)C(=O)N4CCN(CC4)C(=O)OCC
InChi [?]:
InChI=1/C23H27N5O3/c1-4-19-18(22(29)26-11-13-27(14-12-26)23(30)31-5-2)15-24-21-20(16(3)25-28(19)21)17-9-7-6-8-10-17/h6-10,15H,4-5,11-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,18,2,30,15,14,16,13,17,22,26,23,25,5,10,12,4,3,11,7,19,27,6,9,21,24,8,20,28,29/E:(7,8)(9,10)(11,12)(13,14)/rA:31nCCCCCNCNNCCCCCCCCCCONCCNCCCOOCC/rB:s1;s2;d3;s4;d5;s6;s3s7;s8;d9;d7s10;s11;s12;d13;s14;d15;d12s16;s10;s4;d19;s19;s21;s22;s23;s24;s21s25;s24;d27;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N5O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7552 |
Area: | 651.184 |
Solvation: | -3.52442 |
Coulombic: | -56.9719 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 421.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.29 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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