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Chemical ID: 5810217
Chemical ID:
5810217
Name [?]:
N-(1-ethyl-1-methyl-prop-2-ynyl)-8-methoxy-2-oxo-chromene-3-carboxamide
SMILES [?]:
CCC(C)(C#C)NC(=O)c1cc2cccc(c2oc1=O)OC
InChi [?]:
InChI=1/C17H17NO4/c1-5-17(3,6-2)18-15(19)12-10-11-8-7-9-13(21-4)14(11)22-16(12)20/h1,7-10H,6H2,2-4H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:6,1,4,22,5,2,14,13,15,11,12,10,16,17,8,19,3,7,9,20,21,18/rA:22cCCCCCCNCOCCCCCCCCOCOOC/rB:s1;s2;s3;s3;t5;s3;s7;d8;s8;d10;s11;s12;d13;s14;d15;d12s16;s17;s10s18;d19;s16;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.43725 |
Area: | 495.768 |
Solvation: | -5.95696 |
Coulombic: | -48.3057 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 299.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.27 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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