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Chemical ID: 6701947
Chemical ID:
6701947
Name [?]:
2-(4-hydroxyphenyl)-4-methylene-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(ncn2)N1)c3ccc(cc3)O)C(=O)N
InChi [?]:
InChI=1/C13H13N5O2/c1-7-10(12(14)20)11(8-2-4-9(19)5-3-8)18-13(17-7)15-6-16-18/h2-6,10-11,19H,1H2,(H2,14,20)(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,12,16,13,15,8,2,11,14,3,4,18,6,20,7,9,10,5,17,19/E:(2,3)(4,5)/rA:20cCCCCNCNCNNCCCCCCOCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s2s6;s4;s11;d12;s13;d14;d11s15;s14;s3;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N5O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.00044 |
Area: | 429.947 |
Solvation: | -3.74823 |
Coulombic: | -64.1669 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 271.275 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 0.41 |
LogP (Chemaxon): | 0.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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