Chemical ID: 3991631

c1ccc2c(c1)-c3c4c(cccc4[nH]n3)C2=O
Chemical ID:
3991631
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-c3c4c(cccc4[nH]n3)C2=O
InChi [?]:
InChI=1/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,11,6,3,10,12,5,4,9,13,8,7,16,14,15,17/rA:17nCCCCCCCCCCCCCNNCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s13;d7s14;s4s9;d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H8N2O
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:7.22649
Area:367.143
Solvation:-1.95208
Coulombic:-19.796
Bond Count [?]
All:20
Single:12
Double:8
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:220.226
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.54
LogP (Chemaxon):3.03

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