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Chemical ID: 6649960

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3cccc4c3cccc4

Chemical ID:

6649960

Name [?]:

[4-[[2-(1-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3cccc4c3cccc4

InChi [?]:

InChI=1/C27H22N2O4/c1-19-9-13-22(14-10-19)27(31)33-23-15-11-20(12-16-23)17-28-29-26(30)18-32-25-8-4-6-21-5-2-3-7-24(21)25/h2-17H,18H2,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,32,31,26,33,27,30,25,3,7,13,15,4,6,12,16,17,22,2,14,28,5,11,29,24,20,8,18,19,21,9,23,10/E:(9,10)(11,12)(13,14)(15,16)/rA:33nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;d30;s31;s28d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₂N₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2396
Area:	703.852
Solvation:	-6.35667
Coulombic:	-48.1686

Bond Count [?]

All:	36
Single:	22
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	438.475
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.88
LogP (Chemaxon):	5.72

Name Annotations

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

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