ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5550576

Chemical ID:

5550576

Name [?]:

N-(3-bromophenyl)-4-(hydroxymethyl)benzamide

SMILES [?]:

c1cc(cc(c1)Br)NC(=O)c2ccc(cc2)CO

InChi [?]:

InChI=1/C14H12BrNO2/c15-12-2-1-3-13(8-12)16-14(18)11-6-4-10(9-17)5-7-11/h1-8,17H,9H2,(H,16,18)

InChi Info:

AuxInfo=1/1/N:1,6,2,13,15,12,16,4,17,14,11,5,3,9,7,8,18,10/E:(4,5)(6,7)/rA:18nCCCCCCBrNCOCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂BrNO₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.21778
Area:	451.345
Solvation:	-3.06584
Coulombic:	-39.5422

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	306.155
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.98
LogP (Chemaxon):	3.36

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value