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Chemical ID: 5467227
Chemical ID:
5467227
Name [?]:
2-(isopentyl-(2-thienylsulfonyl)amino)acetic acid
SMILES [?]:
CC(C)CCN(CC(=O)O)S(=O)(=O)c1cccs1
InChi [?]:
InChI=1/C11H17NO4S2/c1-9(2)5-6-12(8-10(13)14)18(15,16)11-4-3-7-17-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,3,16,15,4,5,17,7,2,8,14,6,9,10,12,13,18,11/E:(1,2)(13,14)(15,16)/CRV:18.6/rA:18cCCCCCNCCOOSOOCCCCS/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s6;d11;d11;s11;d14;s15;d16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H17NO4S2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.02417 |
Area: | 459.464 |
Solvation: | -3.46242 |
Coulombic: | -34.8502 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.389 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.41 |
LogP (Chemaxon): | 1.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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