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Chemical ID: 5757280
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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