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Chemical ID: 3981681
Chemical ID:
3981681
Name [?]:
7-benzyl-2-(4-bromophenyl)-4-(carboxymethyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)CN2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C22H19BrN2O6/c23-14-8-6-13(7-9-14)18-16-17(22(24-18,21(30)31)10-15(26)27)20(29)25(19(16)28)11-12-4-2-1-3-5-12/h1-9,16-18,24H,10-11H2,(H,26,27)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,26,30,27,29,18,7,4,25,28,19,11,15,12,9,16,22,14,31,13,8,20,21,10,17,23,24/E:(2,3)(4,5)(6,7)(8,9)(26,27)(30,31)/rA:31cCCCCCCCNCOCCNCCCOCCOOCOOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s11s14;s8s15;d16;s14;s18;d19;s19;s14;d22;s22;s12;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19BrN2O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.64419 |
Area: | 611.198 |
Solvation: | -5.63577 |
Coulombic: | -84.921 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 487.3 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.35 |
LogP (Chemaxon): | -0.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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