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Chemical ID: 4841472

Cc1cccn2c1nc(c2NC(=O)c3ccc(cc3)[N+](=O)[O-])c4ccccc4

Chemical ID:

4841472

Name [?]:

N-(5-methyl-8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)-4-nitro-benzamide

SMILES [?]:

Cc1cccn2c1nc(c2NC(=O)c3ccc(cc3)[N+](=O)[O-])c4ccccc4

InChi [?]:

InChI=1/C21H16N4O3/c1-14-6-5-13-24-19(14)22-18(15-7-3-2-4-8-15)20(24)23-21(26)16-9-11-17(12-10-16)25(27)28/h2-13H,1H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,26,25,27,4,3,24,28,15,19,16,18,5,2,23,14,17,9,7,10,12,8,11,6,20,13,21,22/E:(3,4)(7,8)(9,10)(11,12)(27,28)/CRV:25.5/rA:28nCCCCCNCNCCNCOCCCCCCN+OO-CCCCCC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;d20;s20;s9;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆N₄O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	5.51046
Area:	589.294
Solvation:	-9.22188
Coulombic:	-45.1029

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	372.377
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.32
LogP (Chemaxon):	4.84

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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