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Chemical ID: 7020782

CC(C)c1ccc(cc1)C=NNC(=O)CCCNC(=O)c2cccc(c2)[N+](=O)[O-]

Chemical ID:

7020782

Name [?]:

N-[3-[(4-isopropylphenyl)methyleneaminocarbamoyl]propyl]-3-nitro-benzamide

SMILES [?]:

CC(C)c1ccc(cc1)C=NNC(=O)CCCNC(=O)c2cccc(c2)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H24N4O4/c1-15(2)17-10-8-16(9-11-17)14-23-24-20(26)7-4-12-22-21(27)18-5-3-6-19(13-18)25(28)29/h3,5-6,8-11,13-15H,4,7,12H2,1-2H3,(H,22,27)(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,3,23,16,22,24,15,6,8,5,9,17,26,10,2,7,4,21,25,13,19,18,11,12,27,14,20,28,29/E:(1,2)(8,9)(10,11)(28,29)/CRV:25.5/rA:29nCCCCCCCCCCNNCOCCCNCOCCCCCCN+OO-/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;s15;s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₄O₄
All Atoms:	53
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.7439
Area:	687.736
Solvation:	-10.4495
Coulombic:	-51.1113

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	396.44
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.86
LogP (Chemaxon):	3.75

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

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Chemical Mix	Source	External ID	Descriptor	Value