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Chemical ID: 7393465
Chemical ID:
7393465
Name [?]:
4-(dibutylaminomethyl)-7-hydroxy-8-methyl-chromen-2-one
SMILES [?]:
CCCCN(CCCC)Cc1cc(=O)oc2c1ccc(c2C)O
InChi [?]:
InChI=1/C19H27NO3/c1-4-6-10-20(11-7-5-2)13-15-12-18(22)23-19-14(3)17(21)9-8-16(15)19/h8-9,12,21H,4-7,10-11,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,22,2,8,3,7,18,19,4,6,12,10,21,11,17,20,13,16,5,23,14,15/E:(1,2)(4,5)(6,7)(10,11)/rA:23nCCCCNCCCCCCCCOOCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;d11;s12;d13;s13;s15;s11s16;d17;s18;d19;d16s20;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27NO3 |
All Atoms: | 50 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5622 |
Area: | 544.414 |
Solvation: | -3.04813 |
Coulombic: | -41.0499 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 317.423 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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