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Chemical ID: 7267561

Chemical ID:

7267561

Name [?]:

(5-bromo-3-pyridyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

SMILES [?]:

c1ccc2c(c1)CCN(C2)C(=O)c3cc(cnc3)Br

InChi [?]:

InChI=1/C15H13BrN2O/c16-14-7-13(8-17-9-14)15(19)18-6-5-11-3-1-2-4-12(11)10-18/h1-4,7-9H,5-6,10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,7,8,14,18,16,10,5,4,13,15,11,19,17,9,12/rA:19nCCCCCCCCNCCOCCCCNCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;d11;s11;s13;d14;s15;d16;d13s17;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃BrN₂O
All Atoms:	32
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.95669
Area:	443.743
Solvation:	-2.13688
Coulombic:	-22.7333

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	317.181
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.67
LogP (Chemaxon):	2.43

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