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Chemical ID: 7221913

Chemical ID:

7221913

Name [?]:

5-methyl-N-tetralin-1-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide

SMILES [?]:

CC1CCc2c(c(no2)C(=O)NC3CCCc4c3cccc4)C1

InChi [?]:

InChI=1/C19H22N2O2/c1-12-9-10-17-15(11-12)18(21-23-17)19(22)20-16-8-4-6-13-5-2-3-7-14(13)16/h2-3,5,7,12,16H,4,6,8-11H2,1H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,21,20,15,22,16,19,14,3,4,23,2,17,18,6,13,5,7,10,12,8,11,9/rA:23cCCCCCCCNOCONCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s7;d10;s10;s12;s13;s14;s15;s16;s13s17;d18;s19;d20;d17s21;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₂O₂
All Atoms:	45
Heavy Atoms:	23
Chiral Atoms:	2

ZAP Information [?]

Total:	10.3594
Area:	499.526
Solvation:	-2.12872
Coulombic:	-28.6527

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	310.39
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.92
LogP (Chemaxon):	3.64

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