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Chemical ID: 5862058
Chemical ID:
5862058
Name [?]:
N-[2-methyl-1-[(4-methyl-3-nitro-phenyl)methyleneaminocarbamoyl]propyl]benzamide
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C=NNC(=O)C(C(C)C)NC(=O)c2ccccc2
InChi [?]:
InChI=1/C20H22N4O4/c1-13(2)18(22-19(25)16-7-5-4-6-8-16)20(26)23-21-12-15-10-9-14(3)17(11-15)24(27)28/h4-13,18H,1-3H3,(H,22,25)(H,23,26)
InChi Info:
AuxInfo=1/1/N:18,19,1,26,25,27,24,28,3,4,6,11,17,2,5,23,7,16,21,14,12,20,13,8,22,15,9,10/E:(1,2)(5,6)(7,8)(27,28)/CRV:24.5/rA:28cCCCCCCCN+OO-CNNCOCCCCNCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;w11;s12;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.16062 |
Area: | 607.233 |
Solvation: | -9.0202 |
Coulombic: | -54.4943 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 382.413 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.34 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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