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Chemical ID: 6918765
Chemical ID:
6918765
Name [?]:
None
SMILES [?]:
COc1cc2c3c(c1O)-c4ccccc4CC3NCC2
InChi [?]:
InChI=1/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,11,20,19,16,4,15,5,10,17,3,6,7,8,18,9,2/rA:20cCOCCCCCCOCCCCCCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;d11;s12;d13;d10s14;s15;s6s16;s17;s18;s5s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO2 |
All Atoms: | 37 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.82852 |
Area: | 419.594 |
Solvation: | -3.66133 |
Coulombic: | -33.2239 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 267.322 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.78 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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