Chemical ID: 3981974

CCC(C)C1(C2C(C(N1)c3cc(ccc3O)Br)C(=O)N(C2=O)C(C)(C)C)C(=O)O
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

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