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Chemical ID: 6840840
Chemical ID:
6840840
Name [?]:
2-(4-chlorophenyl)-4-methylene-8-(3-pyridyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3cccnc3)N1)c4ccc(cc4)Cl)C(=O)N
InChi [?]:
InChI=1/C18H15ClN6O/c1-10-14(16(20)26)15(11-4-6-13(19)7-5-11)25-18(22-10)23-17(24-25)12-3-2-8-21-9-12/h2-9,14-15H,1H2,(H2,20,26)(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,12,11,18,22,19,21,13,15,2,17,10,20,3,4,24,8,6,23,26,14,16,7,9,5,25/E:(4,5)(6,7)/rA:26cCCCCNCNCNCCCCNCNCCCCCCClCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s2s6;s4;s17;d18;s19;d20;d17s21;s20;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15ClN6O |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.6922 |
Area: | 553.178 |
Solvation: | -3.13729 |
Coulombic: | -55.6853 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.804 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.45 |
LogP (Chemaxon): | 1.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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