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Chemical ID: 4101096

COC(=O)COc1ccc(cc1)C=NNC(=O)C(=O)Nc2cccc3c2cccc3

Chemical ID:

4101096

Name [?]:

methyl 2-[4-[(1-naphthylcarbamoylformyl)aminoiminomethyl]phenoxy]acetate

SMILES [?]:

COC(=O)COc1ccc(cc1)C=NNC(=O)C(=O)Nc2cccc3c2cccc3

InChi [?]:

InChI=1/C22H19N3O5/c1-29-20(26)14-30-17-11-9-15(10-12-17)13-23-25-22(28)21(27)24-19-8-4-6-16-5-2-3-7-18(16)19/h2-13H,14H2,1H3,(H,24,27)(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,29,28,23,30,24,27,22,9,11,8,12,13,5,10,25,7,26,21,3,18,16,14,20,15,4,19,17,2,6/E:(9,10)(11,12)/rA:30nCOCOCOCCCCCCCNNCOCONCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s10;w13;s14;s15;d16;s16;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;d27;s28;s25d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉N₃O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5779
Area:	648.638
Solvation:	-5.63806
Coulombic:	-71.4976

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	405.403
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.91
LogP (Chemaxon):	3.3

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value