Chemical ID: 6195004

COc1ccc(cc1OC)C(C#N)N2CCCCCC2
Chemical ID:
6195004
Name [?]:
2-azepan-1-yl-2-(3,4-dimethoxyphenyl)-acetonitrile
SMILES [?]:
COc1ccc(cc1OC)C(C#N)N2CCCCCC2
InChi [?]:
InChI=1/C16H22N2O2/c1-19-15-8-7-13(11-16(15)20-2)14(12-17)18-9-5-3-4-6-10-18/h7-8,11,14H,3-6,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,18,16,19,5,4,15,20,7,12,6,11,3,8,13,14,2,9/E:(3,4)(5,6)(9,10)/rA:20cCOCCCCCCOCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;t12;s11;s14;s15;s16;s17;s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H22N2O2
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:6.68172
Area:471.014
Solvation:-5.09363
Coulombic:-23.4037
Bond Count [?]
All:21
Single:17
Double:3
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:274.358
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.92
LogP (Chemaxon):2.62

Name Annotations

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Descriptor Annotations

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