Chemical ID: 5757280

Cc1c(cc(o1)CSCC(C(=O)O)N)C(=O)O
Chemical ID:
5757280
Name [?]:
5-[(2-amino-2-carboxy-ethyl)sulfanylmethyl]-2-methyl-furan-3-carboxylic acid
SMILES [?]:
Cc1c(cc(o1)CSCC(C(=O)O)N)C(=O)O
InChi [?]:
InChI=1/C10H13NO5S/c1-5-7(9(12)13)2-6(16-5)3-17-4-8(11)10(14)15/h2,8H,3-4,11H2,1H3,(H,12,13)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,4,7,9,2,5,3,10,15,11,14,16,17,12,13,6,8/E:(12,13)(14,15)/rA:17cCCCCCOCSCCCOONCOO/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s11;s10;s3;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H13NO5S
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:7.34574
Area:458.594
Solvation:-4.11911
Coulombic:-72.3983
Bond Count [?]
All:17
Single:13
Double:4
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:259.28
H-Bond Donors:4
H-Bond Acceptors:5
XLogP:-2.3
LogP (Chemaxon):-2.54

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Descriptor Annotations

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