Chemical ID: 5761789

c1ccc(cc1)c2cc(c(o2)CSCC(C(=O)O)N)C(=O)O
Chemical ID:
5761789
Name [?]:
2-[(2-amino-2-carboxy-ethyl)sulfanylmethyl]-5-phenyl-furan-3-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2cc(c(o2)CSCC(C(=O)O)N)C(=O)O
InChi [?]:
InChI=1/C15H15NO5S/c16-11(15(19)20)7-22-8-13-10(14(17)18)6-12(21-13)9-4-2-1-3-5-9/h1-6,11H,7-8,16H2,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,8,14,12,4,9,15,7,10,20,16,19,21,22,17,18,11,13/E:(2,3)(4,5)(17,18)(19,20)/rA:22cCCCCCCCCCCOCSCCCOONCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;s12;s13;s14;s15;d16;s16;s15;s9;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H15NO5S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:9.27249
Area:536.478
Solvation:-4.13946
Coulombic:-74.9962
Bond Count [?]
All:23
Single:16
Double:7
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:321.349
H-Bond Donors:4
H-Bond Acceptors:5
XLogP:-0.58
LogP (Chemaxon):-1.1

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