Chemical ID: 3970900

CC(C)CC1(C2C(C(N1)c3cc(ccc3OC)Br)C(=O)N(C2=O)C)C(=O)O
Chemical ID:
3970900
Name [?]:
6-(5-bromo-2-methoxy-phenyl)-8-isobutyl-3-methyl-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC(C)CC1(C2C(C(N1)c3cc(ccc3OC)Br)C(=O)N(C2=O)C)C(=O)O
InChi [?]:
InChI=1/C19H23BrN2O5/c1-9(2)8-19(18(25)26)14-13(16(23)22(3)17(14)24)15(21-19)11-7-10(20)5-6-12(11)27-4/h5-7,9,13-15,21H,8H2,1-4H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,24,17,13,14,11,4,2,12,10,15,7,6,8,19,22,25,5,18,9,21,20,23,26,27,16/E:(1,2)(25,26)/rA:27cCCCCCCCCNCCCCCCOCBrCONCOCCOO/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s8;s10;d11;s12;d13;d10s14;s15;s16;s12;s7;d19;s19;s6s21;d22;s21;s5;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H23BrN2O5
All Atoms:27
Heavy Atoms:27
Chiral Atoms:4
ZAP Information [?]
Total:8.22022
Area:520.877
Solvation:-4.80172
Coulombic:-66.6128
Bond Count [?]
All:29
Single:23
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:439.3
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:1.87
LogP (Chemaxon):-0.32

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