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Chemical ID: 4137057

COc1cc(ccc1OC(=O)c2ccccc2Cl)C=NNC(=O)c3cc4ccccc4cc3O

Chemical ID:

4137057

Name [?]:

[4-[(3-hydroxy-2-naphthyl)carbonylaminoiminomethyl]-2-methoxy-phenyl] 2-chlorobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2Cl)C=NNC(=O)c3cc4ccccc4cc3O

InChi [?]:

InChI=1/C26H19ClN2O5/c1-33-24-12-16(10-11-23(24)34-26(32)19-8-4-5-9-21(19)27)15-28-29-25(31)20-13-17-6-2-3-7-18(17)14-22(20)30/h2-15,30H,1H3,(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,28,29,14,15,27,30,13,16,6,7,4,25,32,19,5,26,31,12,24,17,33,8,3,22,10,18,20,21,34,23,11,2,9/rA:34nCOCCCCCCOCOCCCCCCClCNNCOCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s5;w19;s20;s21;d22;s22;s24;d25;s26;d27;s28;d29;s26s30;d31;d24s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₁₉ClN₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2398
Area:	673.481
Solvation:	-6.5972
Coulombic:	-63.7177

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	474.892
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	7.05
LogP (Chemaxon):	6.11

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