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Chemical ID: 4608956
Chemical ID:
4608956
Name [?]:
N-[(1-allyl-2-oxo-indolin-3-ylidene)aminocarbamoylmethyl]-4-fluoro-benzamide
SMILES [?]:
C=CCN1c2ccccc2C(=NNC(=O)CNC(=O)c3ccc(cc3)F)C1=O
InChi [?]:
InChI=1/C20H17FN4O3/c1-2-11-25-16-6-4-3-5-15(16)18(20(25)28)24-23-17(26)12-22-19(27)13-7-9-14(21)10-8-13/h2-10H,1,11-12H2,(H,22,27)(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,8,7,9,6,21,25,22,24,3,16,20,23,10,5,14,11,18,27,26,17,13,12,4,15,19,28/E:(7,8)(9,10)/rA:28nCCCNCCCCCCCNNCOCNCOCCCCCCFCO/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;s13;d14;s14;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s4s11;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17FN4O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.44569 |
Area: | 608.932 |
Solvation: | -5.77762 |
Coulombic: | -63.3648 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 380.373 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.95 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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