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Chemical ID: 3981741

c1ccc(cc1)CN2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4cc(ccc4O)Br

Chemical ID:

3981741

Name [?]:

7-benzyl-2-(5-bromo-2-hydroxy-phenyl)-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)c4cc(ccc4O)Br

InChi [?]:

InChI=1/C22H19BrN2O7/c23-12-6-7-14(26)13(8-12)18-16-17(22(24-18,21(31)32)9-15(27)28)20(30)25(19(16)29)10-11-4-2-1-3-5-11/h1-8,16-18,24,26H,9-10H2,(H,27,28)(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,28,29,26,18,7,4,27,25,30,19,11,15,12,9,16,22,14,32,13,8,31,20,21,10,17,23,24/E:(2,3)(4,5)(27,28)(31,32)/rA:32cCCCCCCCNCOCCNCCCOCCOOCOOCCCCCCOBr/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;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉BrN₂O₇
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	4

ZAP Information [?]

Total:	8.72905
Area:	612.739
Solvation:	-6.58943
Coulombic:	-99.3939

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	503.3
H-Bond Donors:	4
H-Bond Acceptors:	9
XLogP:	0.94
LogP (Chemaxon):	-0.43

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value