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Chemical ID: 4136091

COc1ccc(cc1)C(=O)Oc2cccc(c2)C=NNC(=O)Cc3ccccc3

Chemical ID:

4136091

Name [?]:

[3-[(2-phenylacetyl)aminoiminomethyl]phenyl] 4-methoxybenzoate

SMILES [?]:

COc1ccc(cc1)C(=O)Oc2cccc(c2)C=NNC(=O)Cc3ccccc3

InChi [?]:

InChI=1/C23H20N2O4/c1-28-20-12-10-19(11-13-20)23(27)29-21-9-5-8-18(14-21)16-24-25-22(26)15-17-6-3-2-4-7-17/h2-14,16H,15H2,1H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,14,25,29,15,13,5,7,4,8,17,23,18,24,16,6,3,12,21,9,19,20,22,10,2,11/E:(3,4)(6,7)(10,11)(12,13)/rA:29nCOCCCCCCCOOCCCCCCCNNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;w18;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀N₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0859
Area:	641.531
Solvation:	-5.95234
Coulombic:	-46.0693

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	388.416
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.22
LogP (Chemaxon):	4.33

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

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

Chemical Mix	Source	External ID	Descriptor	Value