Chemical ID: 5837498

c1cc(sc1)CNC(=O)CCC(=O)O
Chemical ID:
5837498
Name [?]:
4-oxo-4-(2-thienylmethylamino)butanoic acid
SMILES [?]:
c1cc(sc1)CNC(=O)CCC(=O)O
InChi [?]:
InChI=1/C9H11NO3S/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h1-2,5H,3-4,6H2,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,10,11,5,6,3,8,12,7,9,13,14,4/E:(12,13)/rA:14nCCCSCCNCOCCCOO/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;s11;d12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H11NO3S
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:7.31035
Area:406.594
Solvation:-2.8545
Coulombic:-45.9638
Bond Count [?]
All:14
Single:10
Double:4
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:213.255
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:-0.15
LogP (Chemaxon):0.2

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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