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Chemical ID: 3979736
Chemical ID:
3979736
Name [?]:
6-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-8-[(4-hydroxyphenyl)methyl]-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
c1cc(ccc1CC2(C3C(C(N2)c4ccc5c(c4)OCCO5)C(=O)NC3=O)C(=O)O)O
InChi [?]:
InChI=1/C22H20N2O7/c25-13-4-1-11(2-5-13)10-22(21(28)29)17-16(19(26)23-20(17)27)18(24-22)12-3-6-14-15(9-12)31-8-7-30-14/h1-6,9,16-18,24-25H,7-8,10H2,(H,28,29)(H,23,26,27)
InChi Info:
AuxInfo=1/1/N:1,5,14,2,4,15,21,20,18,7,6,13,3,16,17,10,9,11,23,26,28,8,25,12,31,24,27,29,30,22,19/E:(1,2)(4,5)(28,29)/rA:31cCCCCCCCCCCCNCCCCCCOCCOCONCOCOOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s8s11;s11;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;s10;d23;s23;s9s25;d26;s8;d28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N2O7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 6.6955 |
Area: | 559.094 |
Solvation: | -7.28186 |
Coulombic: | -94.3925 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 424.403 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 0.24 |
LogP (Chemaxon): | -1.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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