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Chemical ID: 6445381

Cc1cccc(c1)C(=O)Oc2ccc(cc2C=NNC(=O)c3ccc(cc3)OC)Br

Chemical ID:

6445381

Name [?]:

[4-bromo-2-[(4-methoxybenzoyl)aminoiminomethyl]phenyl] 3-methylbenzoate

SMILES [?]:

Cc1cccc(c1)C(=O)Oc2ccc(cc2C=NNC(=O)c3ccc(cc3)OC)Br

InChi [?]:

InChI=1/C23H19BrN2O4/c1-15-4-3-5-17(12-15)23(28)30-21-11-8-19(24)13-18(21)14-25-26-22(27)16-6-9-20(29-2)10-7-16/h3-14H,1-2H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,29,4,3,5,23,27,13,24,26,12,7,15,17,2,22,6,16,14,25,11,20,8,30,18,19,21,9,28,10/E:(6,7)(9,10)/rA:30nCCCCCCCCOOCCCCCCCNNCOCCCCCCOCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₂O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5958
Area:	643.346
Solvation:	-4.48783
Coulombic:	-48.4095

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	467.312
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.65
LogP (Chemaxon):	5.48

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