Chemical ID: 5847266

c1cc(cc(c1)Br)CNC(=O)CCC(=O)O
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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Descriptor Annotations

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