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Chemical ID: 4521848

Chemical ID:

4521848

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyleneamino)-5-bromo-2-hydroxy-benzamide

SMILES [?]:

c1cc2c(cc1C=NNC(=O)c3cc(ccc3O)Br)OCO2

InChi [?]:

InChI=1/C15H11BrN2O4/c16-10-2-3-12(19)11(6-10)15(20)18-17-7-9-1-4-13-14(5-9)22-8-21-13/h1-7,19H,8H2,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,15,16,2,5,13,7,21,6,14,12,17,3,4,10,19,8,9,18,11,22,20/rA:22nCCCCCCCNNCOCCCCCCOBrOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s14;s4;s20;s3s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁BrN₂O₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	6.45094
Area:	492.2
Solvation:	-5.85407
Coulombic:	-50.091

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	363.163
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.57
LogP (Chemaxon):	4.08

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value