Chemical ID: 7216824

c1ccc(cc1)n2c3c(cn2)c4nc(nn4cn3)c5ccc(o5)COc6ccccc6Cl
Chemical ID:
7216824
Name [?]:
None
SMILES [?]:
c1ccc(cc1)n2c3c(cn2)c4nc(nn4cn3)c5ccc(o5)COc6ccccc6Cl
InChi [?]:
InChI=1/C23H15ClN6O2/c24-18-8-4-5-9-19(18)31-13-16-10-11-20(32-16)21-27-23-17-12-26-30(15-6-2-1-3-7-15)22(17)25-14-29(23)28-21/h1-12,14H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,29,28,3,5,30,27,21,20,10,24,17,4,22,9,31,26,19,14,8,12,32,18,11,13,15,16,7,25,23/E:(2,3)(6,7)/rA:32nCCCCCCNCCCNCNCNNCNCCCCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s9;d12;s13;d14;s12s15;s16;s8d17;s14;d19;s20;d21;s19s22;s22;s24;s25;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H15ClN6O2
All Atoms:47
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:12.0579
Area:672.336
Solvation:-4.75049
Coulombic:-40.3506
Bond Count [?]
All:37
Single:24
Double:13
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:442.857
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.42
LogP (Chemaxon):4.68

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Descriptor Annotations

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