ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3995509

Chemical ID:

3995509

Name [?]:

2-morpholinoquinoline-3-carbaldehyde

SMILES [?]:

c1ccc2c(c1)cc(c(n2)N3CCOCC3)C=O

InChi [?]:

InChI=1/C14H14N2O2/c17-10-12-9-11-3-1-2-4-13(11)15-14(12)16-5-7-18-8-6-16/h1-4,9-10H,5-8H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,12,16,13,15,7,17,5,8,4,9,10,11,18,14/E:(5,6)(7,8)/rA:18nCCCCCCCCCNNCCOCCCO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;s12;s13;s14;s11s15;s8;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄N₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	6.96102
Area:	415.658
Solvation:	-3.43044
Coulombic:	-28.7576

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	242.273
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.36
LogP (Chemaxon):	2.43

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