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Chemical ID: 5812302
Chemical ID:
5812302
Name [?]:
8-ethyl-6-(2-hydroxyphenyl)-2,4-dioxo-3-phenyl-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CCC1(C2C(C(N1)c3ccccc3O)C(=O)N(C2=O)c4ccccc4)C(=O)O
InChi [?]:
InChI=1/C21H20N2O5/c1-2-21(20(27)28)16-15(17(22-21)13-10-6-7-11-14(13)24)18(25)23(19(16)26)12-8-4-3-5-9-12/h3-11,15-17,22,24H,2H2,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,23,22,24,10,11,21,25,9,12,20,8,13,5,4,6,15,18,26,3,7,17,14,16,19,27,28/E:(4,5)(8,9)(27,28)/rA:28cCCCCCCNCCCCCCOCONCOCCCCCCCOO/rB:s1;s2;s3;s4;s5;s3s6;s6;s8;d9;s10;d11;d8s12;s13;s5;d15;s15;s4s17;d18;s17;s20;d21;s22;d23;d20s24;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.36285 |
Area: | 508.789 |
Solvation: | -5.35688 |
Coulombic: | -75.4548 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.394 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 1.24 |
LogP (Chemaxon): | -0.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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