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Chemical ID: 5796921

COc1cccc(c1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)Cc3cccc4c3cccc4

Chemical ID:

5796921

Name [?]:

[2-methoxy-4-[[2-(1-naphthyl)acetyl]aminoiminomethyl]phenyl] 3-methoxybenzoate

SMILES [?]:

COc1cccc(c1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)Cc3cccc4c3cccc4

InChi [?]:

InChI=1/C28H24N2O5/c1-33-23-11-6-10-22(16-23)28(32)35-25-14-13-19(15-26(25)34-2)18-29-30-27(31)17-21-9-5-8-20-7-3-4-12-24(20)21/h3-16,18H,17H2,1-2H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,19,34,33,28,5,35,29,27,6,4,32,14,13,16,8,25,20,15,30,26,7,3,31,12,17,23,9,21,22,24,10,2,18,11/rA:35nCOCCCCCCCOOCCCCCCOCCNNCOCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s31;d32;s33;s30d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₄N₂O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5568
Area:	722.91
Solvation:	-7.51593
Coulombic:	-53.681

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.501
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.14
LogP (Chemaxon):	5.08

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