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Chemical ID: 4752762
Chemical ID:
4752762
Name [?]:
3,3-dimethyl-5-[(3-methyl-2-thienyl)methylamino]-5-oxo-pentanoic acid
SMILES [?]:
Cc1ccsc1CNC(=O)CC(C)(C)CC(=O)O
InChi [?]:
InChI=1/C13H19NO3S/c1-9-4-5-18-10(9)8-14-11(15)6-13(2,3)7-12(16)17/h4-5H,6-8H2,1-3H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,13,14,3,4,11,15,7,2,6,9,16,12,8,10,17,18,5/E:(2,3)(16,17)/rA:18nCCCCSCCNCOCCCCCCOO/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;d9;s9;s11;s12;s12;s12;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.48785 |
Area: | 468.086 |
Solvation: | -3.2143 |
Coulombic: | -46.5696 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 269.361 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.47 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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