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Chemical ID: 7020894

CC(=NNC(=O)CCCNC(=O)c1ccc(cc1)[N+](=O)[O-])c2ccc(cc2)Br

Chemical ID:

7020894

Name [?]:

N-[3-[1-(4-bromophenyl)ethylideneaminocarbamoyl]propyl]-4-nitro-benzamide

SMILES [?]:

CC(=NNC(=O)CCCNC(=O)c1ccc(cc1)[N+](=O)[O-])c2ccc(cc2)Br

InChi [?]:

InChI=1/C19H19BrN4O4/c1-13(14-4-8-16(20)9-5-14)22-23-18(25)3-2-12-21-19(26)15-6-10-17(11-7-15)24(27)28/h4-11H,2-3,12H2,1H3,(H,21,26)(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,8,7,23,27,14,18,24,26,15,17,9,2,22,13,25,16,5,11,28,10,3,4,19,6,12,20,21/E:(4,5)(6,7)(8,9)(10,11)(27,28)/CRV:24.5/rA:28nCCNNCOCCCNCOCCCCCCN+OO-CCCCCCBr/rB:s1;w2;s3;s4;d5;s5;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;d19;s19;s2;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉BrN₄O₄
All Atoms:	47
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.56305
Area:	672.033
Solvation:	-10.2378
Coulombic:	-50.7529

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	447.283
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.39
LogP (Chemaxon):	2.98

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