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Chemical ID: 6821965
Chemical ID:
6821965
Name [?]:
2-(2,6-dichlorophenyl)-4-(3-methoxyphenyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-dien-8-amine
SMILES [?]:
COc1cccc(c1)C2CC(n3c(nc(n3)N)N2)c4c(cccc4Cl)Cl
InChi [?]:
InChI=1/C18H17Cl2N5O/c1-26-11-5-2-4-10(8-11)14-9-15(16-12(19)6-3-7-13(16)20)25-18(22-14)23-17(21)24-25/h2-8,14-15H,9H2,1H3,(H3,21,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,5,22,6,4,21,23,8,10,7,3,20,24,9,11,19,15,13,26,25,17,18,14,16,12,2/E:(6,7)(12,13)(19,20)/rA:26cCOCCCCCCCCCNCNCNNNCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;d13;s14;s12d15;s15;s9s13;s11;s19;d20;s21;d22;d19s23;s24;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17Cl2N5O |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.7502 |
Area: | 559.715 |
Solvation: | -3.24271 |
Coulombic: | -51.5991 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 390.266 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.48 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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