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Chemical ID: 6647039

Cc1ccccc1C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc4ccccc4c3Br

Chemical ID:

6647039

Name [?]:

[4-[[2-[(1-bromo-2-naphthyl)oxy]acetyl]aminoiminomethyl]phenyl] 2-methylbenzoate

SMILES [?]:

Cc1ccccc1C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc4ccccc4c3Br

InChi [?]:

InChI=1/C27H21BrN2O4/c1-18-6-2-4-8-22(18)27(32)34-21-13-10-19(11-14-21)16-29-30-25(31)17-33-24-15-12-20-7-3-5-9-23(20)26(24)28/h2-16H,17H2,1H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,4,29,5,30,3,28,6,31,13,15,26,12,16,25,17,22,2,14,27,11,7,32,24,20,33,8,34,18,19,21,9,23,10/E:(10,11)(13,14)/rA:34nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;s27;d28;s29;d30;d27s31;d24s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₁BrN₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5163
Area:	720.113
Solvation:	-6.48656
Coulombic:	-47.7966

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	517.371
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.68
LogP (Chemaxon):	6.51

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