Chemical ID: 3981735

Cc1ccccc1N2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4ccccc4O
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

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Descriptor Annotations

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