Chemical ID: 3980171

CCc1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)(CO)C(=O)O)c4ccccc4O
Chemical ID:
3980171
Name [?]:
7-(4-ethylphenyl)-4-(hydroxymethyl)-2-(2-hydroxyphenyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCc1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)(CO)C(=O)O)c4ccccc4O
InChi [?]:
InChI=1/C22H22N2O6/c1-2-12-7-9-13(10-8-12)24-19(27)16-17(20(24)28)22(11-25,21(29)30)23-18(16)14-5-3-4-6-15(14)26/h3-10,16-18,23,25-26H,2,11H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,26,27,25,28,4,8,5,7,19,3,6,24,29,12,16,13,10,17,21,15,14,9,20,30,11,18,22,23/E:(7,8)(9,10)(29,30)/rA:30cCCCCCCCCNCOCCNCCCOCOCOOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s15;s19;s15;d21;s21;s13;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22N2O6
All Atoms:30
Heavy Atoms:30
Chiral Atoms:4
ZAP Information [?]
Total:7.43162
Area:579.489
Solvation:-7.05561
Coulombic:-90.268
Bond Count [?]
All:33
Single:24
Double:9
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:410.42
H-Bond Donors:4
H-Bond Acceptors:8
XLogP:0.65
LogP (Chemaxon):-0.58

Name Annotations

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Descriptor Annotations

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