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Chemical ID: 3981972
Chemical ID:
3981972
Name [?]:
6-(5-bromo-2-hydroxy-phenyl)-3-cyclohexyl-2,4-dioxo-8-sec-butyl-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CCC(C)C1(C2C(C(N1)c3cc(ccc3O)Br)C(=O)N(C2=O)C4CCCCC4)C(=O)O
InChi [?]:
InChI=1/C23H29BrN2O5/c1-3-12(2)23(22(30)31)18-17(19(25-23)15-11-13(24)9-10-16(15)27)20(28)26(21(18)29)14-7-5-4-6-8-14/h9-12,14,17-19,25,27H,3-8H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,4,2,26,25,27,24,28,13,14,11,3,12,23,10,15,7,6,8,18,21,29,5,17,9,20,16,19,22,30,31/E:(5,6)(7,8)(30,31)/rA:31cCCCCCCCCNCCCCCCOBrCONCOCCCCCCCOO/rB:s1;s2;s3;s3;s5;s6;s7;s5s8;s8;s10;d11;s12;d13;d10s14;s15;s12;s7;d18;s18;s6s20;d21;s20;s23;s24;s25;s26;s23s27;s5;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29BrN2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 9.8298 |
Area: | 568.426 |
Solvation: | -4.38084 |
Coulombic: | -76.7146 |
Bond Count [?]
All: | 34 |
Single: | 28 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 493.391 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.17 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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