Chemical ID: 6821965

COc1cccc(c1)C2CC(n3c(nc(n3)N)N2)c4c(cccc4Cl)Cl
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

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