Chemical ID: 5664413

COc1ccc(cc1Cl)C[NH+]2CC[NH+](CC2)c3ccccc3
Chemical ID:
5664413
Name [?]:
1-[(3-chloro-4-methoxy-phenyl)methyl]-4-phenyl-2,3,5,6-tetrahydropyrazine
SMILES [?]:
COc1ccc(cc1Cl)C[NH+]2CC[NH+](CC2)c3ccccc3
InChi [?]:
InChI=1/C18H21ClN2O/c1-22-18-8-7-15(13-17(18)19)14-20-9-11-21(12-10-20)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,5,4,12,16,13,15,7,10,6,17,8,3,9,11,14,2/E:(3,4)(5,6)(9,10)(11,12)/rA:22nCOCCCCCCClCN+CCN+CCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H23ClN2O+2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:-94.3247
Area:522.047
Solvation:-107.376
Coulombic:106.953
Bond Count [?]
All:24
Single:18
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:318.841
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:4.12
LogP (Chemaxon):4.15

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