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Chemical ID: 3981743
Chemical ID:
3981743
Name [?]:
2-(5-bromo-2-hydroxy-phenyl)-7-butyl-4-(carboxymethyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCCCN1C(=O)C2C(NC(C2C1=O)(CC(=O)O)C(=O)O)c3cc(ccc3O)Br
InChi [?]:
InChI=1/C19H21BrN2O7/c1-2-3-6-22-16(26)13-14(17(22)27)19(18(28)29,8-12(24)25)21-15(13)10-7-9(20)4-5-11(10)23/h4-5,7,13-15,21,23H,2-3,6,8H2,1H3,(H,24,25)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,3,25,26,4,23,15,24,22,27,16,8,12,9,6,13,19,11,29,10,5,28,17,18,7,14,20,21/E:(24,25)(28,29)/rA:29cCCCCNCOCCNCCCOCCOOCOOCCCCCCOBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;d16;s16;s11;d19;s19;s9;s22;d23;s24;d25;d22s26;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21BrN2O7 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.31099 |
Area: | 590.201 |
Solvation: | -6.44403 |
Coulombic: | -98.2648 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 469.283 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 0.58 |
LogP (Chemaxon): | -0.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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