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Chemical ID: 3958737

Chemical ID:

3958737

Name [?]:

N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)isoquinoline-1-carboxamide

SMILES [?]:

c1ccc2c(c1)ccnc2C(=O)Nc3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C18H14N2O3/c21-18(17-14-4-2-1-3-12(14)7-8-19-17)20-13-5-6-15-16(11-13)23-10-9-22-15/h1-8,11H,9-10H2,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,15,16,7,8,22,21,19,5,14,4,17,18,10,11,9,13,12,23,20/rA:23nCCCCCCCCNCCONCCCCCCOCCO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄N₂O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.84762
Area:	483.552
Solvation:	-3.24117
Coulombic:	-45.2154

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	306.315
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.72
LogP (Chemaxon):	2.51

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