ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5286777

Chemical ID:

5286777

Name [?]:

None

SMILES [?]:

c1ccc2c(c1)CCC3=C2NC(=O)NC3c4ccc(cc4)Br

InChi [?]:

InChI=1/C18H15BrN2O/c19-13-8-5-12(6-9-13)16-15-10-7-11-3-1-2-4-14(11)17(15)21-18(22)20-16/h1-6,8-9,16H,7,10H2,(H2,20,21,22)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,17,21,7,18,20,8,5,16,19,4,9,15,10,12,22,14,11,13/E:(5,6)(8,9)/rA:22cCCCCCCCCCCNCONCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4d9;s10;s11;d12;s12;s9s14;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅BrN₂O
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1352
Area:	480.994
Solvation:	-1.8897
Coulombic:	-37.177

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	355.229
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.64
LogP (Chemaxon):	3.15

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