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Chemical ID: 5858434
Chemical ID:
5858434
Name [?]:
N-[1-[(4-benzyloxy-3-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])OCc3ccccc3
InChi [?]:
InChI=1/C27H28N4O5/c1-18(2)25(29-26(32)22-12-9-19(3)10-13-22)27(33)30-28-16-21-11-14-24(23(15-21)31(34)35)36-17-20-7-5-4-6-8-20/h4-16,18,25H,17H2,1-3H3,(H,29,32)(H,30,33)
InChi Info:
AuxInfo=1/1/N:13,14,1,34,33,35,32,36,3,7,21,4,6,22,25,19,30,12,2,31,20,5,24,23,11,8,15,18,10,17,26,9,16,27,28,29/E:(1,2)(5,6)(7,8)(9,10)(12,13)(34,35)/CRV:31.5/rA:36cCCCCCCCCONCCCCCONNCCCCCCCN+OO-OCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s12;s11;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N4O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.12602 |
Area: | 764.88 |
Solvation: | -12.996 |
Coulombic: | -59.8778 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 488.535 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 6.18 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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