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Chemical ID: 3981974
Chemical ID:
3981974
Name [?]:
6-(5-bromo-2-hydroxy-phenyl)-2,4-dioxo-8-sec-butyl-3-tert-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)C(C)(C)C)C(=O)O
InChi [?]:
InChI=1/C21H27BrN2O5/c1-6-10(2)21(19(28)29)15-14(17(26)24(18(15)27)20(3,4)5)16(23-21)12-9-11(22)7-8-13(12)25/h7-10,14-16,23,25H,6H2,1-5H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,4,24,25,26,2,13,14,11,3,12,10,15,7,6,8,18,21,27,23,5,17,9,20,16,19,22,28,29/E:(3,4,5)(28,29)/rA:29cCCCCCCCCNCCCCCCOBrCONCOCCCCCOO/rB:s1;s2;s3;s3;s5;s6;s7;s5s8;s8;s10;d11;s12;d13;d10s14;s15;s12;s7;d18;s18;s6s20;d21;s20;s23;s23;s23;s5;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27BrN2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 9.09781 |
Area: | 534.092 |
Solvation: | -4.2545 |
Coulombic: | -76.1567 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 467.354 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.64 |
LogP (Chemaxon): | 0.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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