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Chemical ID: 5927253
Chemical ID:
5927253
Name [?]:
ethyl 2-[[5-methyl-8-(4-tert-butylphenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1c(ccc2)C)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C22H27N3O2/c1-6-27-19(26)14-23-21-20(24-18-9-7-8-15(2)25(18)21)16-10-12-17(13-11-16)22(3,4)5/h7-13,23H,6,14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,17,25,26,27,2,15,14,16,19,23,20,22,6,13,18,21,11,4,9,8,24,7,10,12,5,3/E:(3,4,5)(10,11)(12,13)/rA:27nCCOCOCNCCNCNCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s13;s9;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.194 |
Area: | 596.36 |
Solvation: | -2.71499 |
Coulombic: | -44.5119 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 365.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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