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Chemical ID: 4128481

COc1ccccc1NC(=O)C(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(cc3Cl)Cl

Chemical ID:

4128481

Name [?]:

[3-[[(2-methoxyphenyl)carbamoylformyl]aminoiminomethyl]phenyl] 2,4-dichlorobenzoate

SMILES [?]:

COc1ccccc1NC(=O)C(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C23H17Cl2N3O5/c1-32-20-8-3-2-7-19(20)27-21(29)22(30)28-26-13-14-5-4-6-16(11-14)33-23(31)17-10-9-15(24)12-18(17)25/h2-13H,1H3,(H,27,29)(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,6,5,19,18,20,7,4,28,27,22,30,16,17,29,21,26,31,8,3,10,12,24,33,32,15,9,14,11,13,25,2,23/rA:33nCOCCCCCCNCOCONNCCCCCCCOCOCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇Cl₂N₃O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0519
Area:	721.177
Solvation:	-4.97749
Coulombic:	-72.4762

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	486.304
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.69
LogP (Chemaxon):	4.99

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