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Chemical ID: 6995773
Chemical ID:
6995773
Name [?]:
2-chloro-N-[2-[(4-nitrophenyl)methyleneaminocarbamoyl]ethyl]benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)NCCC(=O)NN=Cc2ccc(cc2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C17H15ClN4O4/c18-15-4-2-1-3-14(15)17(24)19-10-9-16(23)21-20-11-12-5-7-13(8-6-12)22(25)26/h1-8,11H,9-10H2,(H,19,24)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,18,22,19,21,11,10,16,17,20,5,4,12,7,26,9,15,14,23,13,8,24,25/E:(5,6)(7,8)(25,26)/CRV:22.5/rA:26nCCCCCCCONCCCONNCCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15ClN4O4 |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.09632 |
Area: | 620.566 |
Solvation: | -10.4178 |
Coulombic: | -50.9847 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 374.778 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.72 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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