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Chemical ID: 7458306
Chemical ID:
7458306
Name [?]:
4-[(4-benzyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)methyl]-7-methoxy-chromen-2-one
SMILES [?]:
COc1ccc2c(cc(=O)oc2c1)C[NH+]3CCC(CC3)Cc4ccccc4
InChi [?]:
InChI=1/C23H25NO3/c1-26-20-7-8-21-19(14-23(25)27-22(21)15-20)16-24-11-9-18(10-12-24)13-17-5-3-2-4-6-17/h2-8,14-15,18H,9-13,16H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,25,24,26,23,27,4,5,17,19,16,20,21,8,13,14,22,18,7,3,6,12,9,15,10,2,11/E:(3,4)(5,6)(9,10)(11,12)/rA:27nCOCCCCCCCOOCCCN+CCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;s9;d6s11;d3s12;s7;s14;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26NO3+ |
All Atoms: | 53 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.5728 |
Area: | 580.824 |
Solvation: | -36.0934 |
Coulombic: | 6.73483 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.17 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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