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Chemical ID: 3981735
Chemical ID:
3981735
Name [?]:
4-(carboxymethyl)-2-(2-hydroxyphenyl)-7-(o-tolyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
Cc1ccccc1N2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4ccccc4O
InChi [?]:
InChI=1/C22H20N2O7/c1-11-6-2-4-8-13(11)24-19(28)16-17(20(24)29)22(21(30)31,10-15(26)27)23-18(16)12-7-3-5-9-14(12)25/h2-9,16-18,23,25H,10H2,1H3,(H,26,27)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,4,27,5,28,3,26,6,29,18,2,25,7,30,19,11,15,12,9,16,22,14,13,8,31,20,21,10,17,23,24/E:(26,27)(30,31)/rA:31cCCCCCCCNCOCCNCCCOCCOOCOOCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s11s14;s8s15;d16;s14;s18;d19;s19;s14;d22;s22;s12;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N2O7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.03106 |
Area: | 560.221 |
Solvation: | -6.97447 |
Coulombic: | -98.2224 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 424.403 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 0.23 |
LogP (Chemaxon): | -0.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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