Chemical ID: 6750879

COc1ccc(cc1)C2C(C(=C)Nc3n2nc(n3)c4ccc(cc4)Cl)C(=O)N
Chemical ID:
6750879
Name [?]:
8-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-methylene-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-4-carboxamide
SMILES [?]:
COc1ccc(cc1)C2C(C(=C)Nc3n2nc(n3)c4ccc(cc4)Cl)C(=O)N
InChi [?]:
InChI=1/C20H18ClN5O2/c1-11-16(18(22)27)17(12-5-9-15(28-2)10-6-12)26-20(23-11)24-19(25-26)13-3-7-14(21)8-4-13/h3-10,16-17H,1H2,2H3,(H2,22,27)(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:12,1,20,24,5,7,21,23,4,8,11,6,19,22,3,10,9,26,17,14,25,28,13,18,16,15,27,2/E:(3,4)(5,6)(7,8)(9,10)/rA:28cCOCCCCCCCCCCNCNNCNCCCCCCClCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s9s14;s15;d16;d14s17;s17;s19;d20;s21;d22;d19s23;s22;s10;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18ClN5O2
All Atoms:46
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:10.9386
Area:594.786
Solvation:-3.93106
Coulombic:-59.0239
Bond Count [?]
All:31
Single:21
Double:10
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:395.842
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:3.61
LogP (Chemaxon):2.64

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Descriptor Annotations

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