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Chemical ID: 6646594

Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3cccc4c3cccc4)Br

Chemical ID:

6646594

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3cccc4c3cccc4)Br

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,32,31,26,33,27,30,25,3,7,4,6,13,12,15,17,22,2,28,5,16,14,29,11,24,20,8,34,18,19,21,9,23,10/E:(9,10)(11,12)/rA:34nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;d30;s31;s28d32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.2608
Area:	720.047
Solvation:	-5.74042
Coulombic:	-48.625

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