ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5840037

Chemical ID:

5840037

Name [?]:

N-[(4-ethoxyphenyl)methyleneamino]-1-hydroxy-naphthalene-2-carboxamide

SMILES [?]:

CCOc1ccc(cc1)C=NNC(=O)c2ccc3ccccc3c2O

InChi [?]:

InChI=1/C20H18N2O3/c1-2-25-16-10-7-14(8-11-16)13-21-22-20(24)18-12-9-15-5-3-4-6-17(15)19(18)23/h3-13,23H,2H2,1H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,2,20,21,19,22,6,8,17,5,9,16,10,7,18,4,23,15,24,13,11,12,25,14,3/E:(7,8)(10,11)/rA:25nCCOCCCCCCCNNCOCCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;s15;d16;s17;s18;d19;s20;d21;d18s22;d15s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈N₂O₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	8.07543
Area:	545.715
Solvation:	-5.56745
Coulombic:	-43.569

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	334.369
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.62
LogP (Chemaxon):	4.7

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