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Chemical ID: 3981674
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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