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Chemical ID: 7386913
Chemical ID:
7386913
Name [?]:
4-(diisobutylaminomethyl)-7-hydroxy-8-methyl-chromen-2-one
SMILES [?]:
Cc1c(ccc2c1oc(=O)cc2CN(CC(C)C)CC(C)C)O
InChi [?]:
InChI=1/C19H27NO3/c1-12(2)9-20(10-13(3)4)11-15-8-18(22)23-19-14(5)17(21)7-6-16(15)19/h6-8,12-13,21H,9-11H2,1-5H3
InChi Info:
AuxInfo=1/0/N:17,18,21,22,1,5,4,11,15,19,13,16,20,2,12,6,3,9,7,14,23,10,8/E:(1,2,3,4)(9,10)(12,13)/rA:23nCCCCCCCOCOCCCNCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6d11;s12;s13;s14;s15;s16;s16;s14;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27NO3 |
All Atoms: | 50 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.65921 |
Area: | 500.825 |
Solvation: | -2.86141 |
Coulombic: | -40.9916 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 317.423 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.42 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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