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Chemical ID: 7020773

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CCCNC(=O)c3ccccc3Cl

Chemical ID:

7020773

Name [?]:

[4-[4-(2-chlorobenzoyl)aminobutanoylaminoiminomethyl]-2-methoxy-phenyl] benzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CCCNC(=O)c3ccccc3Cl

InChi [?]:

InChI=1/C26H24ClN3O5/c1-34-23-16-18(13-14-22(23)35-26(33)19-8-3-2-4-9-19)17-29-30-24(31)12-7-15-28-25(32)20-10-5-6-11-21(20)27/h2-6,8-11,13-14,16-17H,7,12,15H2,1H3,(H,28,32)(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,31,32,24,13,17,30,33,23,6,7,25,4,18,5,12,29,34,8,3,21,27,10,35,26,19,20,22,28,11,2,9/E:(3,4)(8,9)/rA:35nCOCCCCCCOCOCCCCCCCNNCOCCCNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;s20;d21;s21;s23;s24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄ClN₃O₅
All Atoms:	59
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5491
Area:	787.353
Solvation:	-7.13475
Coulombic:	-68.0666

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	493.939
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.45
LogP (Chemaxon):	4.09

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