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Chemical ID: 6650038

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)Cc3cccc4c3cccc4

Chemical ID:

6650038

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)Cc3cccc4c3cccc4

InChi [?]:

InChI=1/C27H22N2O3/c1-19-9-13-22(14-10-19)27(31)32-24-15-11-20(12-16-24)18-28-29-26(30)17-23-7-4-6-21-5-2-3-8-25(21)23/h2-16,18H,17H2,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,31,30,25,32,26,24,29,3,7,13,15,4,6,12,16,22,17,2,14,27,5,23,11,28,20,8,18,19,21,9,10/E:(9,10)(11,12)(13,14)(15,16)/rA:32nCCCCCCCCOOCCCCCCCNNCOCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;d29;s30;s27d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₂N₂O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0307
Area:	677.217
Solvation:	-4.89974
Coulombic:	-40.4013

Bond Count [?]

All:	35
Single:	21
Double:	14
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	422.475
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.01
LogP (Chemaxon):	6.06

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