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Chemical ID: 4345102
Chemical ID:
4345102
Name [?]:
8-(diethylaminomethyl)-7-hydroxy-4-methyl-chromen-2-one
SMILES [?]:
CCN(CC)Cc1c(ccc2c1oc(=O)cc2C)O
InChi [?]:
InChI=1/C15H19NO3/c1-4-16(5-2)9-12-13(17)7-6-11-10(3)8-14(18)19-15(11)12/h6-8,17H,4-5,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,18,2,4,10,9,16,6,17,11,7,8,14,12,3,19,15,13/E:(1,2)(4,5)/rA:19nCCNCCCCCCCCCOCOCCCO/rB:s1;s2;s3;s4;s3;s6;s7;d8;s9;d10;d7s11;s12;s13;d14;s14;s11d16;s17;s8;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.15783 |
Area: | 439.629 |
Solvation: | -2.8329 |
Coulombic: | -39.9872 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.316 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.32 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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