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Chemical ID: 5927281
Chemical ID:
5927281
Name [?]:
ethyl 2-[[4-chloro-8-(4-tert-butylphenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1cc(cc2)Cl)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C21H24ClN3O2/c1-5-27-18(26)12-23-20-19(24-17-11-10-16(22)13-25(17)20)14-6-8-15(9-7-14)21(2,3)4/h6-11,13,23H,5,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,26,27,2,19,23,20,22,15,16,6,13,18,21,14,11,4,9,8,24,17,7,10,12,5,3/E:(2,3,4)(6,7)(8,9)/rA:27nCCOCOCNCCNCNCCCCClCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24ClN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4612 |
Area: | 618.46 |
Solvation: | -3.0003 |
Coulombic: | -44.4166 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.887 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.56 |
LogP (Chemaxon): | 5.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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