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Chemical ID: 6759879
Chemical ID:
6759879
Name [?]:
8-(3-hydroxypropyl)-4-methylene-2-(3-pyridyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)CCCO)N1)c3cccnc3)C(=O)N
InChi [?]:
InChI=1/C15H18N6O2/c1-9-12(14(16)23)13(10-4-2-6-17-8-10)21-15(18-9)19-11(20-21)5-3-7-22/h2,4,6,8,12-13,22H,1,3,5,7H2,(H2,16,23)(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,17,11,16,10,18,12,20,2,15,8,3,4,21,6,23,19,14,7,9,5,13,22/rA:23cCCCCNCNCNCCCONCCCCNCCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;s11;s12;s2s6;s4;s15;d16;s17;d18;d15s19;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N6O2 |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.04223 |
Area: | 508.393 |
Solvation: | -4.66759 |
Coulombic: | -68.5602 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 314.343 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | -0.41 |
LogP (Chemaxon): | -0.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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