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Chemical ID: 5221120
Chemical ID:
5221120
Name [?]:
3-amino-4-(3,4,5-trimethoxyphenyl)-butan-2-one
SMILES [?]:
CC(=O)C(Cc1cc(c(c(c1)OC)OC)OC)N
InChi [?]:
InChI=1/C13H19NO4/c1-8(15)10(14)5-9-6-11(16-2)13(18-4)12(7-9)17-3/h6-7,10H,5,14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,17,15,5,11,7,2,6,4,10,8,9,18,3,12,16,14/E:(2,3)(6,7)(11,12)(16,17)/rA:18cCCOCCCCCCCCOCOCOCN/rB:s1;d2;s2;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;s9;s14;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.26008 |
Area: | 448.464 |
Solvation: | -6.95152 |
Coulombic: | -40.0293 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 253.294 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.4 |
LogP (Chemaxon): | 0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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