Chemical ID: 6830803

CCOC(=O)C1c2ccccc2CC[NH2+]1
Chemical ID:
6830803
Name [?]:
ethyl 3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILES [?]:
CCOC(=O)C1c2ccccc2CC[NH2+]1
InChi [?]:
InChI=1/C12H15NO2/c1-2-15-12(14)11-10-6-4-3-5-9(10)7-8-13-11/h3-6,11,13H,2,7-8H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,10,9,11,8,13,14,12,7,6,4,15,5,3/rA:15cCCOCOCCCCCCCCCN+/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;s13;s6s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H16NO2+
All Atoms:31
Heavy Atoms:15
Chiral Atoms:1
ZAP Information [?]
Total:-24.4974
Area:373.481
Solvation:-33.8344
Coulombic:16.7172
Bond Count [?]
All:16
Single:12
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:206.261
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:1.37
LogP (Chemaxon):1.66

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Descriptor Annotations

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