Chemical ID: 3981672

Cc1ccccc1N2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4cc(ccc4OC)Br
Chemical ID:
3981672
Name [?]:
2-(5-bromo-2-methoxy-phenyl)-4-(carboxymethyl)-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)c4cc(ccc4OC)Br
InChi [?]:
InChI=1/C23H21BrN2O7/c1-11-5-3-4-6-14(11)26-20(29)17-18(21(26)30)23(22(31)32,10-16(27)28)25-19(17)13-9-12(24)7-8-15(13)33-2/h3-9,17-19,25H,10H2,1-2H3,(H,27,28)(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,32,4,5,3,6,28,29,26,18,2,27,25,7,30,19,11,15,12,9,16,22,14,33,13,8,20,21,10,17,23,24,31/E:(27,28)(31,32)/rA:33cCCCCCCCNCOCCNCCCOCCOOCOOCCCCCCOCBr/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;s31;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H21BrN2O7
All Atoms:33
Heavy Atoms:33
Chiral Atoms:4
ZAP Information [?]
Total:8.22993
Area:607.347
Solvation:-6.95375
Coulombic:-89.3718
Bond Count [?]
All:36
Single:26
Double:10
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:517.326
H-Bond Donors:3
H-Bond Acceptors:9
XLogP:1.35
LogP (Chemaxon):-0.02

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue