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Chemical ID: 5929026
Chemical ID:
5929026
Name [?]:
[4-[4-bromo-7-(ethoxycarbonylmethylamino)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]-2-methoxy-phenyl] 2-methylpropanoate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1cc(cc2)Br)c3ccc(c(c3)OC)OC(=O)C(C)C
InChi [?]:
InChI=1/C22H24BrN3O5/c1-5-30-19(27)11-24-21-20(25-18-9-7-15(23)12-26(18)21)14-6-8-16(17(10-14)29-4)31-22(28)13(2)3/h6-10,12-13,24H,5,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,30,31,25,2,19,15,20,16,23,6,13,29,18,14,21,22,11,4,9,8,27,17,7,10,12,5,28,24,3,26/E:(2,3)/rA:31nCCOCOCNCCNCNCCCCBrCCCCCCOCOCOCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;d27;s27;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24BrN3O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9343 |
Area: | 684.844 |
Solvation: | -5.18678 |
Coulombic: | -67.9069 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 490.347 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.9 |
LogP (Chemaxon): | 4.09 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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