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Chemical ID: 3970900
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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