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Chemical ID: 6842966
Chemical ID:
6842966
Name [?]:
benzyl-[(7-hydroxy-4-oxo-3-phenyl-chromen-8-yl)methyl]-methyl-ammonium
SMILES [?]:
C[NH+](Cc1ccccc1)Cc2c(ccc3c2occ(c3=O)c4ccccc4)O
InChi [?]:
InChI=1/C24H21NO3/c1-25(14-17-8-4-2-5-9-17)15-20-22(26)13-12-19-23(27)21(16-28-24(19)20)18-10-6-3-7-11-18/h2-13,16,26H,14-15H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,7,25,6,8,24,26,5,9,23,27,14,13,3,10,18,4,22,15,11,19,12,20,16,2,28,21,17/E:(4,5)(6,7)(8,9)(10,11)/rA:28cCN+CCCCCCCCCCCCCCOCCCOCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s15s19;d20;s19;s22;d23;s24;d25;d22s26;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22NO3+ |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -17.3482 |
Area: | 584.91 |
Solvation: | -31.9709 |
Coulombic: | -5.02004 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 372.436 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.59 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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