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Chemical ID: 6628491

c1cc(ccc1C(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(cc3)Cl)Br)Cl

Chemical ID:

6628491

Name [?]:

[4-bromo-2-[(4-chlorobenzoyl)aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

c1cc(ccc1C(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(cc3)Cl)Br)Cl

InChi [?]:

InChI=1/C21H13BrCl2N2O3/c22-16-5-10-19(29-21(28)14-3-8-18(24)9-4-14)15(11-16)12-25-26-20(27)13-1-6-17(23)7-2-13/h1-12H,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,5,22,26,15,2,4,23,25,16,13,11,6,21,12,14,3,24,17,7,19,28,29,27,10,9,8,20,18/E:(1,2)(3,4)(6,7)(8,9)/rA:29nCCCCCCCONNCCCCCCCOCOCCCCCCClBrCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₃BrCl₂N₂O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1158
Area:	656.385
Solvation:	-3.29387
Coulombic:	-42.3625

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	492.149
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.54
LogP (Chemaxon):	6.3

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

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

Chemical Mix	Source	External ID	Descriptor	Value