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Chemical ID: 4879323
Chemical ID:
4879323
Name [?]:
2-benzooxazol-2-yl-3-(3,4,5-trimethoxyphenyl)-prop-2-enenitrile
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C(C#N)c2nc3ccccc3o2
InChi [?]:
InChI=1/C19H16N2O4/c1-22-16-9-12(10-17(23-2)18(16)24-3)8-13(11-20)19-21-14-6-4-5-7-15(14)25-19/h4-10H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,21,22,20,23,13,4,6,15,5,14,19,24,3,7,8,17,16,18,2,11,9,25/E:(1,2)(9,10)(16,17)(22,23)/rA:25nCOCCCCCCOCOCCCCNCNCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;t15;s14;d17;s18;s19;d20;s21;d22;d19s23;s17s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.1778 |
Area: | 537.594 |
Solvation: | -6.26205 |
Coulombic: | -40.4133 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 336.341 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.42 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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