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Chemical ID: 4630694
Chemical ID:
4630694
Name [?]:
None
SMILES [?]:
CC1(Cc2c([nH]c3c2c(ncn3)N)CO1)C
InChi [?]:
InChI=1/C11H14N4O/c1-11(2)3-6-7(4-16-11)15-10-8(6)9(12)13-5-14-10/h5H,3-4H2,1-2H3,(H3,12,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,16,3,14,11,4,5,8,9,7,2,13,10,12,6,15/E:(1,2)/rA:16nCCCCCNCCCNCNNCOC/rB:s1;s2;s3;d4;s5;s6;s4s7;d8;s9;d10;d7s11;s9;s5;s2s14;s2;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14N4O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.45366 |
Area: | 366.627 |
Solvation: | -2.71201 |
Coulombic: | -45.6823 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 218.255 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 0.88 |
LogP (Chemaxon): | 0.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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