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Chemical ID: 3964587
Chemical ID:
3964587
Name [?]:
N-(3-chlorophenyl)-4-phenyl-phthalazin-1-amine
SMILES [?]:
c1ccc(cc1)c2c3ccccc3c(nn2)Nc4cccc(c4)Cl
InChi [?]:
InChI=1/C20H14ClN3/c21-15-9-6-10-16(13-15)22-20-18-12-5-4-11-17(18)19(23-24-20)14-7-2-1-3-8-14/h1-13H,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,10,11,20,3,5,21,19,9,12,23,4,22,18,8,13,7,14,24,17,16,15/E:(2,3)(7,8)/rA:24nCCCCCCCCCCCCCCNNNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;d14;d7s15;s14;s17;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14ClN3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3621 |
Area: | 525.391 |
Solvation: | -1.77265 |
Coulombic: | -20.0647 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 331.798 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.8 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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