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Chemical ID: 6741890
Chemical ID:
6741890
Name [?]:
(7-hydroxy-4-oxo-3-phenyl-chromen-8-yl)methyl-diisobutyl-ammonium
SMILES [?]:
CC(C)C[NH+](Cc1c(ccc2c1occ(c2=O)c3ccccc3)O)CC(C)C
InChi [?]:
InChI=1/C24H29NO3/c1-16(2)12-25(13-17(3)4)14-20-22(26)11-10-19-23(27)21(15-28-24(19)20)18-8-6-5-7-9-18/h5-11,15-17,26H,12-14H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,27,28,21,20,22,19,23,10,9,4,25,6,14,2,26,18,11,7,15,8,16,12,5,24,17,13/E:(1,2,3,4)(6,7)(8,9)(12,13)(16,17)/rA:28nCCCCN+CCCCCCCOCCCOCCCCCCOCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;d14;s11s15;d16;s15;s18;d19;s20;d21;d18s22;s8;s5;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30NO3+ |
All Atoms: | 58 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -13.9979 |
Area: | 596.102 |
Solvation: | -28.9005 |
Coulombic: | -6.41081 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.5 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.04 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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