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Chemical ID: 6693056

Chemical ID:

6693056

Name [?]:

methyl 3-[4-(2-hydroxy-3-isopropylamino-propoxy)phenyl]propanoate

SMILES [?]:

CC(C)NCC(COc1ccc(cc1)CCC(=O)OC)O

InChi [?]:

InChI=1/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,20,11,13,15,10,14,16,5,7,2,12,6,9,17,4,21,18,19,8/E:(1,2)(4,5)(7,8)/rA:21cCCCNCCCOCCCCCCCCCOOCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s17;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₅NO₄
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	8.07745
Area:	551.98
Solvation:	-5.72205
Coulombic:	-50.2545

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	295.374
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.68
LogP (Chemaxon):	1.85

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value