Chemical ID: 5839989

CC1(Cc2c(cc3c(=O)[nH]cnc3n2)CO1)C
Chemical ID:
5839989
Name [?]:
None
SMILES [?]:
CC1(Cc2c(cc3c(=O)[nH]cnc3n2)CO1)C
InChi [?]:
InChI=1/C12H13N3O2/c1-12(2)4-9-7(5-17-12)3-8-10(15-9)13-6-14-11(8)16/h3,6H,4-5H2,1-2H3,(H,13,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,17,6,3,15,11,5,7,4,13,8,2,12,10,14,9,16/E:(1,2)/rA:17nCCCCCCCCONCNCNCOC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s8;s10;d11;d7s12;d4s13;s5;s2s15;s2;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H13N3O2
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:6.29043
Area:384.504
Solvation:-3.32217
Coulombic:-38.407
Bond Count [?]
All:19
Single:14
Double:5
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:231.251
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:0.69
LogP (Chemaxon):0.09

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue