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Chemical ID: 4895610

CCCn1c2c(cc(c1=NC(=O)c3cccc(c3)[N+](=O)[O-])C(=O)OCC)c(=O)n4cccc(c4n2)C

Chemical ID:

4895610

Name [?]:

None

SMILES [?]:

CCCn1c2c(cc(c1=NC(=O)c3cccc(c3)[N+](=O)[O-])C(=O)OCC)c(=O)n4cccc(c4n2)C

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,26,36,2,25,15,31,32,14,16,3,30,18,7,33,13,17,6,8,34,5,9,11,27,22,35,10,4,29,19,12,28,23,20,21,24/E:(34,35)/CRV:30.5/rA:36nCCCNCCCCCNCOCCCCCCN+OO-COOCCCONCCCCCNC/rB:s1;s2;s3;s4;d5;s6;d7;s4s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;s8;d22;s22;s24;s25;s6;d27;s27;s29;d30;s31;d32;s29s33;s5d34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.03383
Area:	684.864
Solvation:	-9.08776
Coulombic:	-75.3104

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:	2.8
LogP (Chemaxon):	4.22

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

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Chemical Mix	Source	External ID	Descriptor	Value