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Chemical ID: 5574420
Chemical ID:
5574420
Name [?]:
5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILES [?]:
COc1cc2c(c(c1OC)OC)CCNC2
InChi [?]:
InChI=1/C12H17NO3/c1-14-10-6-8-7-13-5-4-9(8)11(15-2)12(10)16-3/h6,13H,4-5,7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,13,14,4,16,5,6,3,7,8,15,2,11,9/rA:16nCOCCCCCCOCOCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s6;s13;s14;s5s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.07208 |
Area: | 384.344 |
Solvation: | -4.53652 |
Coulombic: | -31.0921 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 223.268 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.72 |
LogP (Chemaxon): | 0.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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