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Chemical ID: 5571130
Chemical ID:
5571130
Name [?]:
N-[(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]acetamide
SMILES [?]:
CC(=O)NCC1c2ccccc2CCN1C(=O)C
InChi [?]:
InChI=1/C14H18N2O2/c1-10(17)15-9-14-13-6-4-3-5-12(13)7-8-16(14)11(2)18/h3-6,14H,7-9H2,1-2H3,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,18,10,9,11,8,13,14,5,2,16,12,7,6,4,15,3,17/rA:18cCCONCCCCCCCCCCNCOC/rB:s1;d2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s6s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18N2O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.92474 |
Area: | 415.247 |
Solvation: | -3.45643 |
Coulombic: | -34.7028 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 246.305 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.01 |
LogP (Chemaxon): | 0.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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