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Chemical ID: 3981684
Chemical ID:
3981684
Name [?]:
8-(4-bromophenyl)-6-(carboxymethyl)-3-cyclohexyl-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
c1cc(ccc1C2C3C(C(=O)N(C3=O)C4CCCCC4)C(N2)(CC(=O)O)C(=O)O)Br
InChi [?]:
InChI=1/C21H23BrN2O6/c22-12-8-6-11(7-9-12)17-15-16(21(23-17,20(29)30)10-14(25)26)19(28)24(18(15)27)13-4-2-1-3-5-13/h6-9,13,15-17,23H,1-5,10H2,(H,25,26)(H,29,30)
InChi Info:
AuxInfo=1/1/N:18,17,19,16,20,1,5,2,4,23,6,3,15,24,8,9,7,13,10,27,21,30,22,12,25,26,14,11,28,29/E:(2,3)(4,5)(6,7)(8,9)(25,26)(29,30)/rA:30cCCCCCCCCCCONCOCCCCCCCNCCOOCOOBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s10;s8s12;d13;s12;s15;s16;s17;s18;s15s19;s9;s7s21;s21;s23;d24;s24;s21;d27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23BrN2O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.29786 |
Area: | 605.974 |
Solvation: | -5.85149 |
Coulombic: | -82.3317 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 479.321 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.47 |
LogP (Chemaxon): | -0.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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