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Chemical ID: 4375031

Cc1ccc(cc1Cl)NC(=O)c2ccc(c(c2)[N+](=O)[O-])NCc3ccccc3

Chemical ID:

4375031

Name [?]:

4-benzylamino-N-(3-chloro-4-methyl-phenyl)-3-nitro-benzamide

SMILES [?]:

Cc1ccc(cc1Cl)NC(=O)c2ccc(c(c2)[N+](=O)[O-])NCc3ccccc3

InChi [?]:

InChI=1/C21H18ClN3O3/c1-14-7-9-17(12-18(14)22)24-21(26)16-8-10-19(20(11-16)25(27)28)23-13-15-5-3-2-4-6-15/h2-12,23H,13H2,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,26,25,27,24,28,3,13,4,14,17,6,22,2,23,12,5,7,15,16,10,8,21,9,18,11,19,20/E:(3,4)(5,6)(27,28)/CRV:25.5/rA:28nCCCCCCCClNCOCCCCCCN+OO-NCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s15;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈ClN₃O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.4377
Area:	624.883
Solvation:	-8.18439
Coulombic:	-47.1773

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	395.839
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.61
LogP (Chemaxon):	6.04

Name Annotations

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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