ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7027340

Chemical ID:

7027340

Name [?]:

2-(2-hydroxy-3-phenoxy-propyl)aminobutan-1-ol

SMILES [?]:

CCC(CO)NCC(COc1ccccc1)O

InChi [?]:

InChI=1/C13H21NO3/c1-2-11(9-15)14-8-12(16)10-17-13-6-4-3-5-7-13/h3-7,11-12,14-16H,2,8-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,14,13,15,12,16,7,4,9,3,8,11,6,5,17,10/E:(4,5)(6,7)/rA:17cCCCCONCCCOCCCCCCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s8;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₁NO₃
All Atoms:	38
Heavy Atoms:	17
Chiral Atoms:	2

ZAP Information [?]

Total:	5.83136
Area:	459.735
Solvation:	-5.662
Coulombic:	-49.6919

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	239.311
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	0.99
LogP (Chemaxon):	1.48

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