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Chemical ID: 4557500
Chemical ID:
4557500
Name [?]:
None
SMILES [?]:
CC1c2c(c3cc(ccc3[nH]2)OC)CCN1
InChi [?]:
InChI=1/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,8,9,14,15,6,2,7,4,5,10,3,16,11,12/rA:16cCCCCCCCCCCNOCCCN/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s7;s12;s4;s14;s2s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.89934 |
Area: | 380.486 |
Solvation: | -2.61281 |
Coulombic: | -26.6268 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 216.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.9 |
LogP (Chemaxon): | 1.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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