Chemical ID: 3981674

COc1ccc(cc1C2C3C(C(=O)N(C3=O)C4CCCCC4)C(N2)(CC(=O)O)C(=O)O)Br
Chemical ID:
3981674
Name [?]:
8-(5-bromo-2-methoxy-phenyl)-6-(carboxymethyl)-3-cyclohexyl-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
COc1ccc(cc1C2C3C(C(=O)N(C3=O)C4CCCCC4)C(N2)(CC(=O)O)C(=O)O)Br
InChi [?]:
InChI=1/C22H25BrN2O7/c1-32-14-8-7-11(23)9-13(14)18-16-17(22(24-18,21(30)31)10-15(26)27)20(29)25(19(16)28)12-5-3-2-4-6-12/h7-9,12,16-18,24H,2-6,10H2,1H3,(H,26,27)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,5,4,7,25,6,17,8,3,26,10,11,9,15,12,29,23,32,24,14,27,28,16,13,30,31,2/E:(3,4)(5,6)(26,27)(30,31)/rA:32cCOCCCCCCCCCCONCOCCCCCCCNCCOOCOOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s12;s10s14;d15;s14;s17;s18;s19;s20;s17s21;s11;s9s23;s23;s25;d26;s26;s23;d29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H25BrN2O7
All Atoms:32
Heavy Atoms:32
Chiral Atoms:4
ZAP Information [?]
Total:8.77161
Area:624.445
Solvation:-6.83952
Coulombic:-88.4559
Bond Count [?]
All:35
Single:28
Double:7
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:509.347
H-Bond Donors:3
H-Bond Acceptors:9
XLogP:1.38
LogP (Chemaxon):-0.58

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Descriptor Annotations

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