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Chemical ID: 6678321

c1ccc(c(c1)NCc2cccc(c2)CNc3ccccc3[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6678321

Name [?]:

2-nitro-N-[[3-[(2-nitrophenyl)aminomethyl]phenyl]methyl]aniline

SMILES [?]:

c1ccc(c(c1)NCc2cccc(c2)CNc3ccccc3[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C20H18N4O4/c25-23(26)19-10-3-1-8-17(19)21-13-15-6-5-7-16(12-15)14-22-18-9-2-4-11-20(18)24(27)28/h1-12,21-22H,13-14H2

InChi Info:

AuxInfo=1/0/N:1,19,2,20,11,10,12,6,18,3,21,14,8,15,9,13,5,17,4,22,7,16,26,23,27,28,24,25/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/CRV:23.5,24.5/rA:28nCCCCCCNCCCCCCCCNCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s16;s17;d18;s19;d20;d17s21;s22;d23;s23;s4;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈N₄O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	2.56177
Area:	613.664
Solvation:	-12.7798
Coulombic:	-52.3522

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	378.381
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.56
LogP (Chemaxon):	5.95

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