Chemical ID: 5690750

Cc1c(c(no1)c2ccccc2)C(=O)OCC#N
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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Descriptor Annotations

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