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Chemical ID: 3973043
Chemical ID:
3973043
Name [?]:
8-isobutyl-3-methyl-6-(2-naphthyl)-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC(C)CC1(C2C(C(N1)c3ccc4ccccc4c3)C(=O)N(C2=O)C)C(=O)O
InChi [?]:
InChI=1/C22H24N2O4/c1-12(2)11-22(21(27)28)17-16(19(25)24(3)20(17)26)18(23-22)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,12,16-18,23H,11H2,1-3H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,3,25,15,16,14,17,12,11,19,4,2,13,18,10,7,6,8,20,23,26,5,9,22,21,24,27,28/E:(1,2)(27,28)/rA:28cCCCCCCCCNCCCCCCCCCCCONCOCCOO/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s8;s10;d11;s12;s13;d14;s15;d16;d13s17;d10s18;s7;d20;s20;s6s22;d23;s22;s5;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.65134 |
Area: | 525.271 |
Solvation: | -4.48044 |
Coulombic: | -60.5532 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 380.437 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.42 |
LogP (Chemaxon): | 0.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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