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Chemical ID: 3981678
Chemical ID:
3981678
Name [?]:
2-(5-bromo-2-methoxy-phenyl)-4-(carboxymethyl)-6,8-dioxo-7-tert-butyl-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CC(C)(C)N1C(=O)C2C(NC(C2C1=O)(CC(=O)O)C(=O)O)c3cc(ccc3OC)Br
InChi [?]:
InChI=1/C20H23BrN2O7/c1-19(2,3)23-16(26)13-14(17(23)27)20(18(28)29,8-12(24)25)22-15(13)10-7-9(21)5-6-11(10)30-4/h5-7,13-15,22H,8H2,1-4H3,(H,24,25)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,3,4,29,25,26,23,15,24,22,27,16,8,12,9,6,13,19,2,11,30,10,5,17,18,7,14,20,21,28/E:(1,2,3)(24,25)(28,29)/rA:30cCCCCNCOCCNCCCOCCOOCOOCCCCCCOCBr/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;d16;s16;s11;d19;s19;s9;s22;d23;s24;d25;d22s26;s27;s28;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23BrN2O7 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.98834 |
Area: | 569.818 |
Solvation: | -6.25712 |
Coulombic: | -89.4603 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 483.31 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 0.85 |
LogP (Chemaxon): | -1.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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