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Chemical ID: 7274763
Chemical ID:
7274763
Name [?]:
4-chloro-N-[1-(ethyl-(isopropylcarbamoylmethyl)carbamoyl)-2-methyl-propyl]-3-nitro-benzamide
SMILES [?]:
CCN(CC(=O)NC(C)C)C(=O)C(C(C)C)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C19H27ClN4O5/c1-6-23(10-16(25)21-12(4)5)19(27)17(11(2)3)22-18(26)13-7-8-14(20)15(9-13)24(28)29/h7-9,11-12,17H,6,10H2,1-5H3,(H,21,25)(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,15,16,9,10,2,21,22,25,4,14,8,20,23,24,5,13,18,11,29,7,17,3,26,6,19,12,27,28/E:(2,3)(4,5)(28,29)/CRV:24.5/rA:29cCCNCCONCCCCOCCCCNCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;d5;s5;s7;s8;s8;s3;d11;s11;s13;s14;s14;s13;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27ClN4O5 |
All Atoms: | 56 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.59867 |
Area: | 650.036 |
Solvation: | -9.65223 |
Coulombic: | -69.7058 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 426.894 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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