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Chemical ID: 4559877
Chemical ID:
4559877
Name [?]:
None
SMILES [?]:
CC1(Cc2c(cc3c(n2)nc([nH]3)O)CO1)C
InChi [?]:
InChI=1/C11H13N3O2/c1-11(2)4-8-6(5-16-11)3-7-9(12-8)14-10(15)13-7/h3H,4-5H2,1-2H3,(H2,12,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,16,6,3,14,5,7,4,8,11,2,9,12,10,13,15/E:(1,2)/rA:16nCCCCCCCCNNCNOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s7s11;s11;s5;s2s14;s2;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.89528 |
Area: | 370.327 |
Solvation: | -3.36289 |
Coulombic: | -47.358 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 219.24 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.4 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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