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Chemical ID: 4136496

Cc1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(c4ccccc4)O

Chemical ID:

4136496

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(c4ccccc4)O

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,30,29,31,16,17,15,28,32,18,3,7,4,6,13,12,21,2,14,27,5,19,20,11,26,24,8,22,23,33,25,9,10/E:(3,4)(8,9)(11,12)(13,14)/rA:33cCCCCCCCCOOCCCCCCCCCCCNNCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s20;w21;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₂N₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.4472
Area:	651.848
Solvation:	-4.84903
Coulombic:	-59.735

Bond Count [?]

All:	36
Single:	22
Double:	14
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	438.475
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	6.02
LogP (Chemaxon):	5.63

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