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Chemical ID: 5837878
Chemical ID:
5837878
Name [?]:
5-(3-bromophenyl)amino-5-oxo-pentanoic acid
SMILES [?]:
c1cc(cc(c1)Br)NC(=O)CCCC(=O)O
InChi [?]:
InChI=1/C11H12BrNO3/c12-8-3-1-4-9(7-8)13-10(14)5-2-6-11(15)16/h1,3-4,7H,2,5-6H2,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,12,6,2,11,13,4,5,3,9,14,7,8,10,15,16/E:(15,16)/rA:16nCCCCCCBrNCOCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12BrNO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.4767 |
Area: | 433.557 |
Solvation: | -3.36222 |
Coulombic: | -45.0242 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 286.122 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.8 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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