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Chemical ID: 3965108
Chemical ID:
3965108
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)c3c([nH]2)CNCC3
InChi [?]:
InChI=1/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,15,14,8,12,3,9,7,6,10,13,11,2/rA:15nCOCCCCCCCCNCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;s12;s13;s9s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.42265 |
Area: | 363.148 |
Solvation: | -2.65605 |
Coulombic: | -26.3584 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 202.252 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.38 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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