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Chemical ID: 4559414
Chemical ID:
4559414
Name [?]:
None
SMILES [?]:
CN(C)CCn1cnc2c3cc(ccc3[nH]c2c1=O)OC
InChi [?]:
InChI=1/C15H18N4O2/c1-18(2)6-7-19-9-16-13-11-8-10(21-3)4-5-12(11)17-14(13)15(19)20/h4-5,8-9,17H,6-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,21,13,14,4,5,11,7,12,10,15,9,17,18,8,16,2,6,19,20/E:(1,2)/rA:21nCNCCCNCNCCCCCCCNCCOOC/rB:s1;s2;s2;s4;s5;s6;d7;s8;s9;s10;d11;s12;d13;d10s14;s15;d9s16;s6s17;d18;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N4O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.53005 |
Area: | 477.831 |
Solvation: | -3.41573 |
Coulombic: | -45.7846 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 286.329 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.1 |
LogP (Chemaxon): | 1.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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