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Chemical ID: 5774852

COc1ccc(cc1)C(=O)Nc2ccccc2C(=O)NN=Cc3ccccc3Br

Chemical ID:

5774852

Name [?]:

N-[2-[(2-bromophenyl)methyleneaminocarbamoyl]phenyl]-4-methoxy-benzamide

SMILES [?]:

COc1ccc(cc1)C(=O)Nc2ccccc2C(=O)NN=Cc3ccccc3Br

InChi [?]:

InChI=1/C22H18BrN3O3/c1-29-17-12-10-15(11-13-17)21(27)25-20-9-5-3-7-18(20)22(28)26-24-14-16-6-2-4-8-19(16)23/h2-14H,1H3,(H,25,27)(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,25,15,26,14,24,16,27,13,5,7,4,8,22,6,23,3,17,28,12,9,18,29,21,11,20,10,19,2/E:(10,11)(12,13)/rA:29nCOCCCCCCCONCCCCCCCONNCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈BrN₃O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7953
Area:	618.34
Solvation:	-4.66319
Coulombic:	-50.0079

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	452.301
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	6.11
LogP (Chemaxon):	5.49

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