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Chemical ID: 6402322

Chemical ID:

6402322

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyleneamino)-3,4-dimethoxy-benzamide

SMILES [?]:

COc1ccc(cc1OC)C(=O)NN=Cc2ccc3c(c2)OCO3

InChi [?]:

InChI=1/C17H16N2O5/c1-21-13-6-4-12(8-15(13)22-2)17(20)19-18-9-11-3-5-14-16(7-11)24-10-23-14/h3-9H,10H2,1-2H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,10,17,5,18,4,21,7,15,23,16,6,3,19,8,20,11,14,13,12,2,9,24,22/rA:24nCOCCCCCCOCCONNCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂O₅
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	5.1246
Area:	524.355
Solvation:	-7.98427
Coulombic:	-48.2295

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	328.319
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.31
LogP (Chemaxon):	2.42

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