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Chemical ID: 3972193
Chemical ID:
3972193
Name [?]:
3-(2-hydroxyethyl)-6-(hydroxymethyl)-2,4-dioxo-8-(4-phenylphenyl)-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C3C4C(C(=O)N(C4=O)CCO)C(N3)(CO)C(=O)O
InChi [?]:
InChI=1/C22H22N2O6/c25-11-10-24-19(27)16-17(20(24)28)22(12-26,21(29)30)23-18(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-18,23,25-26H,10-12H2,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,8,12,9,11,21,22,26,4,7,10,14,15,13,19,16,28,24,25,18,23,27,20,17,29,30/E:(2,3)(4,5)(6,7)(8,9)(29,30)/rA:30cCCCCCCCCCCCCCCCCONCOCCOCNCOCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;s13;s14;s15;d16;s16;s14s18;d19;s18;s21;s22;s15;s13s24;s24;s26;s24;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.44552 |
Area: | 603.839 |
Solvation: | -7.65046 |
Coulombic: | -91.3966 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.42 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | -0.18 |
LogP (Chemaxon): | -1.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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