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Chemical ID: 4600289

Chemical ID:

4600289

Name [?]:

1-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yloxy)-3-isopropylamino-propan-2-ol

SMILES [?]:

CC(C)NCC(COc1cccc2c1OCCO2)O

InChi [?]:

InChI=1/C14H21NO4/c1-10(2)15-8-11(16)9-19-13-5-3-4-12-14(13)18-7-6-17-12/h3-5,10-11,15-16H,6-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,11,12,10,17,16,5,7,2,6,13,9,14,4,19,18,15,8/E:(1,2)/rA:19cCCCNCCCOCCCCCCOCCOO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;s16;s13s17;s6;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₁NO₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	5.15468
Area:	474.263
Solvation:	-6.7019
Coulombic:	-48.0721

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	267.321
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.38
LogP (Chemaxon):	1.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value