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Chemical ID: 5843828

Cc1ccc(cc1)C(=O)Oc2c(cc(cc2Br)C=NNC(=O)C(c3ccccc3)O)OC

Chemical ID:

5843828

Name [?]:

[2-bromo-4-[(2-hydroxy-2-phenyl-acetyl)aminoiminomethyl]-6-methoxy-phenyl] 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2c(cc(cc2Br)C=NNC(=O)C(c3ccccc3)O)OC

InChi [?]:

InChI=1/C24H21BrN2O5/c1-15-8-10-18(11-9-15)24(30)32-22-19(25)12-16(13-20(22)31-2)14-26-27-23(29)21(28)17-6-4-3-5-7-17/h3-14,21,28H,1-2H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,32,27,26,28,25,29,3,7,4,6,15,13,18,2,14,24,5,16,12,23,11,21,8,17,19,20,30,22,9,31,10/E:(4,5)(6,7)(8,9)(10,11)/rA:32cCCCCCCCCOOCCCCCCBrCNNCOCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s14;w18;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s23;s12;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁BrN₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	9.61983
Area:	647.712
Solvation:	-6.57296
Coulombic:	-65.0176

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	497.338
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.2
LogP (Chemaxon):	5.16

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