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Chemical ID: 5690750
Chemical ID:
5690750
Name [?]:
cyanomethyl 5-methyl-3-phenyl-isoxazole-4-carboxylate
SMILES [?]:
Cc1c(c(no1)c2ccccc2)C(=O)OCC#N
InChi [?]:
InChI=1/C13H10N2O3/c1-9-11(13(16)17-8-7-14)12(15-18-9)10-5-3-2-4-6-10/h2-6H,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,9,11,8,12,17,16,2,7,3,4,13,18,5,14,15,6/E:(3,4)(5,6)/rA:18nCCCCNOCCCCCCCOOCCN/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s9;d10;d7s11;s3;d13;s13;s15;s16;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10N2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.8278 |
Area: | 441.337 |
Solvation: | -3.20562 |
Coulombic: | -26.4122 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 242.23 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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