Chemical ID: 4709638

c1ccc(cc1)Oc2ccc(cc2)NCc3c4ccccc4c(=O)[nH]n3
Chemical ID:
4709638
Name [?]:
4-[(4-phenoxyphenyl)aminomethyl]-2H-phthalazin-1-one
SMILES [?]:
c1ccc(cc1)Oc2ccc(cc2)NCc3c4ccccc4c(=O)[nH]n3
InChi [?]:
InChI=1/C21H17N3O2/c25-21-19-9-5-4-8-18(19)20(23-24-21)14-22-15-10-12-17(13-11-15)26-16-6-2-1-3-7-16/h1-13,22H,14H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,3,5,18,21,10,12,9,13,15,11,4,8,17,22,16,23,14,26,25,24,7/E:(2,3)(6,7)(10,11)(12,13)/rA:26nCCCCCCOCCCCCCNCCCCCCCCCONN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;s14;s15;s16;s17;d18;s19;d20;d17s21;s22;d23;s23;d16s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17N3O2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.6577
Area:560.319
Solvation:-3.35023
Coulombic:-41.963
Bond Count [?]
All:29
Single:18
Double:11
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:343.379
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.73
LogP (Chemaxon):3.79

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Descriptor Annotations

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