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Chemical ID: 3977667
Chemical ID:
3977667
Name [?]:
4-benzyl-6,8-dioxo-7-(2-propoxyethyl)-2-[3-(trifluoromethyl)phenyl]-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCCOCCN1C(=O)C2C(NC(C2C1=O)(Cc3ccccc3)C(=O)O)c4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C26H27F3N2O5/c1-2-12-36-13-11-31-22(32)19-20(23(31)33)25(24(34)35,15-16-7-4-3-5-8-16)30-21(19)17-9-6-10-18(14-17)26(27,28)29/h3-10,14,19-21,30H,2,11-13,15H2,1H3,(H,34,35)
InChi Info:
AuxInfo=1/1/N:1,2,21,20,22,29,19,23,28,30,6,3,5,32,17,18,27,31,10,14,11,8,15,24,13,33,34,35,36,12,7,9,16,25,26,4/E:(4,5)(7,8)(27,28,29)(34,35)/rA:36cCCCOCCNCOCCNCCCOCCCCCCCCOOCCCCCCCFFF/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;s10s13;s7s14;d15;s13;s17;s18;d19;s20;d21;d18s22;s13;d24;s24;s11;s27;d28;s29;d30;d27s31;s31;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27F3N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.2792 |
Area: | 683.313 |
Solvation: | -6.80365 |
Coulombic: | -86.6507 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 504.498 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.69 |
LogP (Chemaxon): | 1.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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