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Chemical ID: 6551988
Chemical ID:
6551988
Name [?]:
N-[5-[(2-nitrophenyl)methyleneaminocarbamoyl]pentyl]benzamide
SMILES [?]:
c1ccc(cc1)C(=O)NCCCCCC(=O)NN=Cc2ccccc2[N+](=O)[O-]
InChi [?]:
InChI=1/C20H22N4O4/c25-19(23-22-15-17-11-6-7-12-18(17)24(27)28)13-5-2-8-14-21-20(26)16-9-3-1-4-10-16/h1,3-4,6-7,9-12,15H,2,5,8,13-14H2,(H,21,26)(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,12,2,6,13,22,23,11,3,5,21,24,14,10,19,4,20,25,15,7,9,18,17,26,16,8,27,28/E:(3,4)(9,10)(27,28)/CRV:24.5/rA:28nCCCCCCCONCCCCCCONNCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s25;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.77168 |
Area: | 653.485 |
Solvation: | -9.56545 |
Coulombic: | -53.3978 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 382.413 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.17 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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