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Chemical ID: 7442724
Chemical ID:
7442724
Name [?]:
4-(1H-indol-3-ylmethyl)-2H-phthalazin-1-one
SMILES [?]:
c1ccc2c(c1)c(n[nH]c2=O)Cc3c[nH]c4c3cccc4
InChi [?]:
InChI=1/C17H13N3O/c21-17-14-7-2-1-6-13(14)16(19-20-17)9-11-10-18-15-8-4-3-5-12(11)15/h1-8,10,18H,9H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,19,20,18,6,3,21,12,14,13,17,5,4,16,7,10,15,8,9,11/rA:21nCCCCCCCNNCOCCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;d10;s7;s12;d13;s14;s15;s13s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3O |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.76951 |
Area: | 454.927 |
Solvation: | -2.60366 |
Coulombic: | -32.302 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 275.305 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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