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Chemical ID: 4773451

Chemical ID:

4773451

Name [?]:

1,3-bis(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)propan-1-amine

SMILES [?]:

c1cc2c(cc1CCC(c3ccc4c(c3)OCCO4)N)OCCO2

InChi [?]:

InChI=1/C19H21NO4/c20-15(14-3-6-17-19(12-14)24-10-8-22-17)4-1-13-2-5-16-18(11-13)23-9-7-21-16/h2-3,5-6,11-12,15H,1,4,7-10,20H2

InChi Info:

AuxInfo=1/0/N:7,1,11,8,2,12,23,18,22,17,5,15,6,10,9,3,13,4,14,20,24,19,21,16/rA:24cCCCCCCCCCCCCCCCOCCONOCCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s17;s13s18;s9;s4;s21;s22;s3s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁NO₄
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	8.55212
Area:	531.538
Solvation:	-4.73633
Coulombic:	-45.9771

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	327.374
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.71
LogP (Chemaxon):	2.29

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value