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Chemical ID: 5154140
Chemical ID:
5154140
Name [?]:
1-methyl-2,4-bis(5-methylisoxazol-3-yl)-cyclobutane-1,3-diol
SMILES [?]:
Cc1cc(no1)C2C(C(C2(C)O)c3cc(on3)C)O
InChi [?]:
InChI=1/C13H16N2O4/c1-6-4-8(14-18-6)10-12(16)11(13(10,3)17)9-5-7(2)19-15-9/h4-5,10-12,16-17H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,11,3,14,2,15,4,13,7,9,8,10,5,17,19,12,6,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(18,19)/rA:19cCCCCNOCCCCCOCCCONCO/rB:s1;d2;s3;d4;s2s5;s4;s7;s8;s7s9;s10;s10;s9;s13;d14;s15;d13s16;s15;s8;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.08523 |
Area: | 437.956 |
Solvation: | -5.86367 |
Coulombic: | -36.7878 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 264.277 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 0.3 |
LogP (Chemaxon): | 0.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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