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Chemical ID: 7274763

CCN(CC(=O)NC(C)C)C(=O)C(C(C)C)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value