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Chemical ID: 7134693

COc1ccc(cc1OCc2ccccc2)C[NH+]3CCN(CC3)C(=O)c4ccccc4F

Chemical ID:

7134693

Name [?]:

[4-[(3-benzyloxy-4-methoxy-phenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-(2-fluorophenyl)-methanone

SMILES [?]:

COc1ccc(cc1OCc2ccccc2)C[NH+]3CCN(CC3)C(=O)c4ccccc4F

InChi [?]:

InChI=1/C26H27FN2O3/c1-31-24-12-11-21(17-25(24)32-19-20-7-3-2-4-8-20)18-28-13-15-29(16-14-28)26(30)22-9-5-6-10-23(22)27/h2-12,17H,13-16,18-19H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,14,13,15,28,29,12,16,27,30,5,4,19,23,20,22,7,17,10,11,6,26,31,3,8,24,32,18,21,25,2,9/E:(3,4)(7,8)(13,14)(15,16)/rA:32nCOCCCCCCOCCCCCCCCN+CCNCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s6;s17;s18;s19;s20;s21;s18s22;s21;d24;s24;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈FN₂O₃₊
All Atoms:	60
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	-22.7429
Area:	675.548
Solvation:	-39.6316
Coulombic:	-2.90013

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	435.511
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.35
LogP (Chemaxon):	4.18

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value