Chemical ID: 5246512

CCOC(=O)C1(CCCN(CC1)C)c2ccccc2
Chemical ID:
5246512
Name [?]:
ethyl 1-methyl-4-phenyl-azepane-4-carboxylate
SMILES [?]:
CCOC(=O)C1(CCCN(CC1)C)c2ccccc2
InChi [?]:
InChI=1/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,17,16,18,8,15,19,7,12,9,11,14,4,6,10,5,3/E:(5,6)(8,9)/rA:19cCCOCOCCCCNCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;s6s11;s10;s6;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H23NO2
All Atoms:19
Heavy Atoms:19
Chiral Atoms:2
ZAP Information [?]
Total:8.96464
Area:451.078
Solvation:-2.31231
Coulombic:-25.7697
Bond Count [?]
All:20
Single:16
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:261.359
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.99
LogP (Chemaxon):2.86

Name Annotations

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Descriptor Annotations

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