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Chemical ID: 7328627
Chemical ID:
7328627
Name [?]:
N-(4-carbamoylphenyl)-3-ethyl-4-oxo-phthalazine-1-carboxamide
SMILES [?]:
CCn1c(=O)c2ccccc2c(n1)C(=O)Nc3ccc(cc3)C(=O)N
InChi [?]:
InChI=1/C18H16N4O3/c1-2-22-18(25)14-6-4-3-5-13(14)15(21-22)17(24)20-12-9-7-11(8-10-12)16(19)23/h3-10H,2H2,1H3,(H2,19,23)(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,2,9,8,10,7,19,21,18,22,20,17,11,6,12,23,14,4,25,16,13,3,24,15,5/E:(7,8)(9,10)/rA:25nCCNCOCCCCCCCNCONCCCCCCCON/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;s3d12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N4O3 |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3817 |
Area: | 535.273 |
Solvation: | -3.00014 |
Coulombic: | -65.4014 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.345 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.07 |
LogP (Chemaxon): | 1.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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