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Chemical ID: 5847266
Chemical ID:
5847266
Name [?]:
4-[(3-bromophenyl)methylamino]-4-oxo-butanoic acid
SMILES [?]:
c1cc(cc(c1)Br)CNC(=O)CCC(=O)O
InChi [?]:
InChI=1/C11H12BrNO3/c12-9-3-1-2-8(6-9)7-13-10(14)4-5-11(15)16/h1-3,6H,4-5,7H2,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,13,4,8,3,5,10,14,7,9,11,15,16/E:(15,16)/rA:16nCCCCCCBrCNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;d10;s10;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12BrNO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.28458 |
Area: | 440.454 |
Solvation: | -2.72676 |
Coulombic: | -46.4258 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 286.122 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.59 |
LogP (Chemaxon): | 1.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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