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Chemical ID: 3982201
Chemical ID:
3982201
Name [?]:
4-isopropyl-7-(o-tolyl)-6,8-dioxo-2-[4-(trifluoromethoxy)phenyl]-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
Cc1ccccc1N2C(=O)C3C(NC(C3C2=O)(C(C)C)C(=O)O)c4ccc(cc4)OC(F)(F)F
InChi [?]:
InChI=1/C24H23F3N2O5/c1-12(2)23(22(32)33)18-17(20(30)29(21(18)31)16-7-5-4-6-13(16)3)19(28-23)14-8-10-15(11-9-14)34-24(25,26)27/h4-12,17-19,28H,1-3H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:19,20,1,4,5,3,6,25,29,26,28,18,2,24,27,7,11,15,12,9,16,21,14,31,32,33,34,13,8,10,17,22,23,30/E:(1,2)(8,9)(10,11)(25,26,27)(32,33)/rA:34cCCCCCCCNCOCCNCCCOCCCCOOCCCCCCOCFFF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s11s14;s8s15;d16;s14;s18;s18;s14;d21;s21;s12;s24;d25;s26;d27;d24s28;s27;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23F3N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.4631 |
Area: | 607.114 |
Solvation: | -4.71474 |
Coulombic: | -92.0518 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 476.445 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.34 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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