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Chemical ID: 6851375
Chemical ID:
6851375
Name [?]:
2-(2-benzyloxyphenyl)-4-methylene-1,5,7,8,9-pentazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nnn2)N1)c3ccccc3OCc4ccccc4)C(=O)N
InChi [?]:
InChI=1/C19H18N6O2/c1-12-16(18(20)26)17(25-19(21-12)22-23-24-25)14-9-5-6-10-15(14)27-11-13-7-3-2-4-8-13/h2-10,16-17H,1,11H2,(H2,20,26)(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,13,14,20,24,12,15,18,2,19,11,16,3,4,25,6,27,10,7,8,9,5,26,17/E:(3,4)(7,8)/rA:27cCCCCNCNNNNCCCCCCOCCCCCCCCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s2s6;s4;s11;d12;s13;d14;d11s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N6O2 |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.61902 |
Area: | 548.597 |
Solvation: | -4.09592 |
Coulombic: | -52.398 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 362.385 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.71 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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