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Chemical ID: 6852392
Chemical ID:
6852392
Name [?]:
8-(3-hydroxypropyl)-3-methylene-5-(5-methyl-2-furyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-4-carboxamide
SMILES [?]:
Cc1ccc(o1)C2C(C(=C)Nc3n2nc(n3)CCCO)C(=O)N
InChi [?]:
InChI=1/C15H19N5O3/c1-8-5-6-10(23-8)13-12(14(16)22)9(2)17-15-18-11(4-3-7-21)19-20(13)15/h5-6,12-13,21H,2-4,7H2,1H3,(H2,16,22)(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,10,18,17,3,4,19,2,9,5,15,8,7,21,12,23,11,16,14,13,20,22,6/rA:23cCCCCCOCCCCNCNNCNCCCOCON/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s9;s11;s7s12;s13;d14;d12s15;s15;s17;s18;s19;s8;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19N5O3 |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.49632 |
Area: | 505.409 |
Solvation: | -5.1389 |
Coulombic: | -69.905 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.343 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | -0.22 |
LogP (Chemaxon): | 0.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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