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Chemical ID: 7007104
Chemical ID:
7007104
Name [?]:
4-amino-4-(4-isopropoxy-3-methoxy-phenyl)-but-1-en-2-ol
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C(CC(=C)O)N
InChi [?]:
InChI=1/C14H21NO3/c1-9(2)18-13-6-5-11(8-14(13)17-4)12(15)7-10(3)16/h5-6,8-9,12,16H,3,7,15H2,1-2,4H3
InChi Info:
AuxInfo=1/0/N:1,3,16,12,7,6,14,9,2,15,8,13,5,10,18,17,11,4/E:(1,2)/rA:18cCCCOCCCCCCOCCCCCON/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;s14;d15;s15;s13;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21NO3 |
All Atoms: | 39 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.07602 |
Area: | 458.521 |
Solvation: | -5.38701 |
Coulombic: | -42.8548 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 251.321 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.05 |
LogP (Chemaxon): | 0.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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