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Chemical ID: 6651922
Chemical ID:
6651922
Name [?]:
3-chloro-N-[(3-nitrophenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C=NNC(=O)CNC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C16H13ClN4O4/c17-13-5-2-4-12(8-13)16(23)18-10-15(22)20-19-9-11-3-1-6-14(7-11)21(24)25/h1-9H,10H2,(H,18,23)(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,21,2,20,22,6,4,24,10,15,3,19,23,5,13,17,25,16,11,12,7,14,18,8,9/E:(24,25)/CRV:21.5/rA:25nCCCCCCN+OO-CNNCOCNCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;s12;d13;s13;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13ClN4O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.97854 |
Area: | 590.527 |
Solvation: | -9.78465 |
Coulombic: | -52.1354 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 360.752 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.56 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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