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Chemical ID: 5327009
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
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Experimental Annotations
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Descriptor Annotations
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