ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4122909

Chemical ID:

4122909

Name [?]:

1-isopropylamino-3-phenoxy-propan-2-ol

SMILES [?]:

CC(C)NCC(COc1ccccc1)O

InChi [?]:

InChI=1/C12H19NO2/c1-10(2)13-8-11(14)9-15-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,12,11,13,10,14,5,7,2,6,9,4,15,8/E:(1,2)(4,5)(6,7)/rA:15cCCCNCCCOCCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s6;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₉NO₂
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	1

ZAP Information [?]

Total:	6.18722
Area:	418.84
Solvation:	-4.28377
Coulombic:	-33.2831

Bond Count [?]

All:	15
Single:	12
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	209.285
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.76
LogP (Chemaxon):	1.79

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