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Chemical ID: 6233604

CCCn1c2c(cc(c1=NC(=O)c3ccc(c(c3)[N+](=O)[O-])C)C(=O)OCC)c(=O)n4ccccc4n2

Chemical ID:

6233604

Name [?]:

None

SMILES [?]:

CCCn1c2c(cc(c1=NC(=O)c3ccc(c(c3)[N+](=O)[O-])C)C(=O)OCC)c(=O)n4ccccc4n2

InChi [?]:

InChI=1/C25H23N5O6/c1-4-11-29-21-17(24(32)28-12-7-6-8-20(28)26-21)14-18(25(33)36-5-2)22(29)27-23(31)16-10-9-15(3)19(13-16)30(34)35/h6-10,12-14H,4-5,11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,27,22,2,26,33,32,34,15,14,3,31,18,7,16,13,6,8,17,35,5,9,11,28,23,36,10,30,4,19,12,29,24,20,21,25/E:(34,35)/CRV:30.5/rA:36nCCCNCCCCCNCOCCCCCCN+OO-CCOOCCCONCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;s4s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;s16;s8;d23;s23;s25;s26;s6;d28;s28;s30;d31;s32;d33;s30s34;s5d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₅O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	8.53531
Area:	683.331
Solvation:	-8.54796
Coulombic:	-75.731

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	489.48
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.88
LogP (Chemaxon):	4.22

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