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Chemical ID: 4123629
Chemical ID:
4123629
Name [?]:
3-(aminomethyl)-5-tert-butyl-furan-2-carboxylic acid
SMILES [?]:
CC(C)(C)c1cc(c(o1)C(=O)O)CN
InChi [?]:
InChI=1/C10H15NO3/c1-10(2,3)7-4-6(5-11)8(14-7)9(12)13/h4H,5,11H2,1-3H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,3,4,6,13,7,5,8,10,2,14,11,12,9/E:(1,2,3)(12,13)/rA:14nCCCCCCCCOCOOCN/rB:s1;s2;s2;s2;d5;s6;d7;s5s8;s8;d10;s10;s7;s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H15NO3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.00204 |
Area: | 370.858 |
Solvation: | -2.26941 |
Coulombic: | -48.5984 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 197.231 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.36 |
LogP (Chemaxon): | -1.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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