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Chemical ID: 6445379

Cc1cccc(c1)C(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccccc3)Br

Chemical ID:

6445379

Name [?]:

[4-bromo-2-[(3-methylbenzoyl)aminoiminomethyl]phenyl] 3-phenylprop-2-enoate

SMILES [?]:

Cc1cccc(c1)C(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccccc3)Br

InChi [?]:

InChI=1/C24H19BrN2O3/c1-17-6-5-9-19(14-17)24(29)27-26-16-20-15-21(25)11-12-22(20)30-23(28)13-10-18-7-3-2-4-8-18/h2-16H,1H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,4,3,25,29,5,23,16,17,22,7,14,12,2,24,6,13,15,18,20,8,30,11,10,21,9,19/E:(3,4)(7,8)/rA:30nCCCCCCCCONNCCCCCCCOCOCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;w22;s23;s24;d25;s26;d27;d24s28;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉BrN₂O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8317
Area:	630.493
Solvation:	-3.93059
Coulombic:	-41.3088

Bond Count [?]

All:	32
Single:	19
Double:	13
Rotors:	8
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	463.323
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.0
LogP (Chemaxon):	6.32

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

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

Chemical Mix	Source	External ID	Descriptor	Value