Chemical ID: 5327009

c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O
Chemical ID:
5327009
Name [?]:
4-[2-[[5-amino-8-(2-furyl)-2,4,6,7,9-pentazabicyclo[4.3.0]nona-2,4,7,9-tetraen-3-yl]amino]ethyl]phenol
SMILES [?]:
c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O
InChi [?]:
InChI=1/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,20,24,21,23,18,17,5,19,22,3,6,12,10,8,15,16,7,11,9,14,13,25,4/E:(3,4)(5,6)/rA:25nCCCOCCNCNCNCNNNNCCCCCCCCO/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;d9;s10;d11;s8s12;d6s13;s12;s10;s16;s17;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H15N7O2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.6134
Area:561.784
Solvation:-3.43118
Coulombic:-79.5873
Bond Count [?]
All:28
Single:19
Double:9
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:337.336
H-Bond Donors:4
H-Bond Acceptors:3
XLogP:0.83
LogP (Chemaxon):2.83

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