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Chemical ID: 6413156
Chemical ID:
6413156
Name [?]:
N-[(4-chloro-3-nitro-phenyl)methyleneaminocarbamoylmethyl]-3-fluoro-benzamide
SMILES [?]:
c1cc(cc(c1)F)C(=O)NCC(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C16H12ClFN4O4/c17-13-5-4-10(6-14(13)22(25)26)8-20-21-15(23)9-19-16(24)11-2-1-3-12(18)7-11/h1-8H,9H2,(H,19,24)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,19,22,4,16,11,17,3,5,20,21,12,8,26,7,10,15,14,23,13,9,24,25/E:(25,26)/CRV:22.5/rA:26nCCCCCCFCONCCONNCCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12ClFN4O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.25008 |
Area: | 584.233 |
Solvation: | -11.3558 |
Coulombic: | -53.287 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 378.742 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.72 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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